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

• ChemBase编号: 526426
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(cc([nH]1)C)C
• Canonical SMILES: Cc1[nH]c(c(c1)C)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N4O/c1-13-8-9-17(11-14(13)2)26-20-7-5-6-19(18(20)12-23-26)25-22(27)21-15(3)10-16(4)24-21/h8-12,19,24H,5-7H2,1-4H3,(H,25,27)
• InChIKey: IDAXZCWEJVHALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.35037
• LogD (pH = 7.4): 4.35045
• Log P: 4.350451
• 摩尔折射率: 110.1303 cm^3
• 极化性: 41.157486 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: 3
• 质子供体: 2
• Log P: 4.43
• LOG S: -7.22
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3