1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 726251
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC(c1cn(nc1)C)CC)c2)N1CCOCC1
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c1-4-16(15-12-21-24(2)13-15)22-19(27)14-5-6-18-17(11-14)23-20(25(18)3)26-7-9-28-10-8-26/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,22,27)
• InChIKey: KYNXFMNYZHLLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(1-methylpyrazol-4-yl)propyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0669742
• LogD (pH = 7.4): 2.2203298
• Log P: 2.2227204
• 摩尔折射率: 119.2755 cm^3
• 极化性: 41.388096 Å^3
• 极化表面积: 77.21 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: 1.21
• LOG S: -3.02
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5