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

• ChemBase编号: 758660
• 分子式: C25H25N5OS
• 平均质量: 443.5639
• 单一同位素质量: 443.17798145
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(C(=O)NC(Cc2cscc2)C)cn1)C
• Canonical SMILES: CC(NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)Cc1ccsc1
• InChI: InChI=1S/C25H25N5OS/c1-16(12-18-10-11-32-15-18)28-24(31)22-14-27-30(17(22)2)25-26-13-20-8-5-7-19-6-3-4-9-21(19)23(20)29-25/h3-4,6,9-11,13-16H,5,7-8,12H2,1-2H3,(H,28,31)
• InChIKey: VVFFKHZURDFZQQ-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-[1-(thiophen-3-yl)propan-2-yl]-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-[1-(thiophen-3-yl)propan-2-yl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.339121
• LogD (pH = 7.4): 5.33913
• Log P: 5.3391304
• 摩尔折射率: 128.6924 cm^3
• 极化性: 48.911503 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -7.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5