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

• ChemBase编号: 343878
• 分子式: C26H27N7O
• 平均质量: 453.53888
• 单一同位素质量: 453.22770852
• SMILES: n1(c(c(cn1)C(=O)NCCn1c(ncc1)C)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCCn1ccnc1C
• InChI: InChI=1S/C26H27N7O/c1-17-27-11-13-32(17)14-12-28-25(34)22-16-30-33(24(22)19-9-10-19)26-29-15-20-7-4-6-18-5-2-3-8-21(18)23(20)31-26/h2-3,5,8,11,13,15-16,19H,4,6-7,9-10,12,14H2,1H3,(H,28,34)
• InChIKey: YUHBMVRHYFGODP-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-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.470048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.571035
• LogD (pH = 7.4): 3.3413672
• Log P: 3.5827398
• 摩尔折射率: 131.3748 cm^3
• 极化性: 49.953083 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -7.66
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6