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

• ChemBase编号: 659587
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3nc[nH]c3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]cn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H22N6O/c1-14-21-8-10-25(14)17-6-4-15(5-7-17)23-19(26)18-3-2-9-24(18)12-16-11-20-13-22-16/h4-8,10-11,13,18H,2-3,9,12H2,1H3,(H,20,22)(H,23,26)
• InChIKey: RAXYCERXWVCUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75583845
• LogD (pH = 7.4): 1.0958447
• Log P: 1.2939126
• 摩尔折射率: 111.0706 cm^3
• 极化性: 38.62511 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5