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

• ChemBase编号: 766263
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5O/c1-13-16-4-2-3-5-17(16)23-18(13)19(25)21-8-14-6-7-24(10-14)11-15-9-20-12-22-15/h2-5,9,12,14,23H,6-8,10-11H2,1H3,(H,20,22)(H,21,25)
• InChIKey: NSXJDUSZCRSMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.820706
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.69598556
• LogD (pH = 7.4): 0.86291
• Log P: 1.3516166
• 摩尔折射率: 98.6528 cm^3
• 极化性: 38.395332 Å^3
• 极化表面积: 76.81 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: 3
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5