N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 448756
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc3nc(n(c3cc2)CC)CC)CCC1
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H25N7O/c1-4-17-22-14-11-13(8-9-15(14)25(17)5-2)21-19(27)26-10-6-7-16(26)18-20-12(3)23-24-18/h8-9,11,16H,4-7,10H2,1-3H3,(H,21,27)(H,20,23,24)
• InChIKey: NHKVVAANPJALBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1,2-diethyl-1,3-benzodiazol-5-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.335489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3243253
• LogD (pH = 7.4): 2.828884
• Log P: 2.8912039
• 摩尔折射率: 105.7263 cm^3
• 极化性: 39.940083 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4