N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 674491
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3ccncc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccncc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H23N5O/c1-16-23-12-14-26(16)19-6-4-18(5-7-19)24-21(27)20-3-2-13-25(20)15-17-8-10-22-11-9-17/h4-12,14,20H,2-3,13,15H2,1H3,(H,24,27)
• InChIKey: PWIBYSAQYFXXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(4-pyridinylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.551135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59538007
• LogD (pH = 7.4): 1.7444807
• Log P: 2.1132383
• 摩尔折射率: 116.4811 cm^3
• 极化性: 40.920143 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5