N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 693425
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c2c(cn1)C(NC(=O)c1[nH]ccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H22N4O/c1-13-9-14(2)11-15(10-13)24-19-7-3-5-17(16(19)12-22-24)23-20(25)18-6-4-8-21-18/h4,6,8-12,17,21H,3,5,7H2,1-2H3,(H,23,25)
• InChIKey: WVXITFQEPGQSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrrole-2-carboxamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784762
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6373875
• LogD (pH = 7.4): 3.6374671
• Log P: 3.6374683
• 摩尔折射率: 99.9394 cm^3
• 极化性: 37.629612 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.91
• LOG S: -4.98
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3