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

• ChemBase编号: 512296
• 分子式: C23H21N5OS
• 平均质量: 415.51074
• 单一同位素质量: 415.14668132
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1sccc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCc1cccs1
• InChI: InChI=1S/C23H21N5OS/c1-15-20(22(29)24-13-18-9-5-11-30-18)14-26-28(15)23-25-12-17-8-4-7-16-6-2-3-10-19(16)21(17)27-23/h2-3,5-6,9-12,14H,4,7-8,13H2,1H3,(H,24,29)
• InChIKey: DEOSKXAVGKJQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.766324
• LogD (pH = 7.4): 4.766333
• Log P: 4.7663336
• 摩尔折射率: 119.3027 cm^3
• 极化性: 45.227905 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.18
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4