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

• ChemBase编号: 346907
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-23-9-7-20-18(23)13-24-8-6-14(12-24)11-21-19(25)17-10-15-4-2-3-5-16(15)22-17/h2-5,7,9-10,14,22H,6,8,11-13H2,1H3,(H,21,25)
• InChIKey: QONUPLDAOQRWLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.370691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70579916
• LogD (pH = 7.4): 0.7688006
• Log P: 1.0535659
• 摩尔折射率: 98.3575 cm^3
• 极化性: 38.392105 Å^3
• 极化表面积: 65.95 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: 2.03
• LOG S: -3.39
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5