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

• ChemBase编号: 646341
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC(c1nc([nH]n1)C)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H23N7O2/c1-11(16-20-12(2)22-23-16)19-17(26)13-4-5-15-14(10-13)21-18(24(15)3)25-6-8-27-9-7-25/h4-5,10-11H,6-9H2,1-3H3,(H,19,26)(H,20,22,23)
• InChIKey: PNURPHUFSJTPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5830555
• LogD (pH = 7.4): 1.7270188
• Log P: 1.7392533
• 摩尔折射率: 102.7361 cm^3
• 极化性: 38.685104 Å^3
• 极化表面积: 100.96 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.28
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 4