N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 377674
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H25N5O2/c1-24-17-9-7-13(11-18(17)25(2)20(24)27)12-21-19(26)10-8-16-14-5-3-4-6-15(14)22-23-16/h7,9,11H,3-6,8,10,12H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: YINIDXNQIIFVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.17376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8524939
• LogD (pH = 7.4): 1.8533683
• Log P: 1.8533795
• 摩尔折射率: 104.244 cm^3
• 极化性: 38.9067 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 5