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-methoxybutan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 722070
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C25H29N5O2/c1-3-19(15-32-2)28-24(31)21-14-27-30(23(21)17-11-12-17)25-26-13-18-9-6-8-16-7-4-5-10-20(16)22(18)29-25/h4-5,7,10,13-14,17,19H,3,6,8-9,11-12,15H2,1-2H3,(H,28,31)
• InChIKey: PUITVPYFABXGKL-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-methoxybutan-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-methoxybutan-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-(methoxymethyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.567076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4448633
• LogD (pH = 7.4): 4.44487
• Log P: 4.44487
• 摩尔折射率: 124.9799 cm^3
• 极化性: 47.99786 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.45
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5