N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 499875
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-14-23-26(15-8-4-3-5-9-15)20(28)25(14)13-19(27)24(2)12-18-16-10-6-7-11-17(16)21-22-18/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,21,22)
• InChIKey: MEHOZDVRSQURDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.348298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9902098
• LogD (pH = 7.4): 1.9903204
• Log P: 1.9903219
• 摩尔折射率: 105.7283 cm^3
• 极化性: 39.654675 Å^3
• 极化表面积: 84.9 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5