4-chloro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide

• ChemBase编号: 626420
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)c2cc(c(cc2)Cl)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H21ClN4O/c1-12-6-14(2-3-16(12)18)17(23)20-7-13-4-5-22(9-13)10-15-8-19-11-21-15/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,19,21)(H,20,23)
• InChIKey: FQHZCZDJGYEKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide
• IUPAC传统名: 4-chloro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide
• 别名: 4-chloro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.903496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.044800624
• LogD (pH = 7.4): 1.4934001
• Log P: 1.9368981
• 摩尔折射率: 92.4936 cm^3
• 极化性: 35.05454 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.97
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5