N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 392072
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCC1CN(Cc2nc([nH]c2)C)CC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCC(C1)CNC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-19-9-14(21-12)11-24-7-6-13(10-24)8-20-18(25)17-22-15-4-2-3-5-16(15)23-17/h2-5,9,13H,6-8,10-11H2,1H3,(H,19,21)(H,20,25)(H,22,23)
• InChIKey: PRBPZMVTFNXJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.863282
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4735165
• LogD (pH = 7.4): 0.088670395
• Log P: 0.3629805
• 摩尔折射率: 95.476 cm^3
• 极化性: 37.506477 Å^3
• 极化表面积: 89.7 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: 3
• Log P: 0.29
• LOG S: -3.23
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5