5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 552570
• 分子式: C29H30N6O
• 平均质量: 478.5881
• 单一同位素质量: 478.24810961
• SMILES: n1(c(c(C(=O)NC(Cc2nc(ccc2)C)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)Cc1cccc(n1)C
• InChI: InChI=1S/C29H30N6O/c1-18-7-5-11-23(32-18)15-19(2)33-28(36)25-17-31-35(27(25)21-13-14-21)29-30-16-22-10-6-9-20-8-3-4-12-24(20)26(22)34-29/h3-5,7-8,11-12,16-17,19,21H,6,9-10,13-15H2,1-2H3,(H,33,36)
• InChIKey: JMUCDFFNUOMJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7396245
• LogD (pH = 7.4): 4.9230394
• Log P: 4.9259787
• 摩尔折射率: 140.6368 cm^3
• 极化性: 54.09357 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -8.28
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6