N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 696407
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5O/c25-19(7-15-9-21-18-4-2-1-3-17(15)18)22-8-14-5-6-24(11-14)12-16-10-20-13-23-16/h1-4,9-10,13-14,21H,5-8,11-12H2,(H,20,23)(H,22,25)
• InChIKey: PBUGXLNIJKQZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.907747
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1024978
• LogD (pH = 7.4): 0.44198832
• Log P: 0.8983595
• 摩尔折射率: 97.7855 cm^3
• 极化性: 38.684456 Å^3
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.93
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 6