4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

• ChemBase编号: 864476
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2Cc3c([nH]nc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H23N5O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)22-18-7-8-19-17(10-18)11-21-23-19/h3-6,9,11,18H,7-8,10,12H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: BCYPJSQBCHRYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.313166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1535802
• LogD (pH = 7.4): 2.1564262
• Log P: 2.1564631
• 摩尔折射率: 113.9576 cm^3
• 极化性: 37.88174 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4