1-cyclopropyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 319319
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(n(C2CC2)ccc1)C(=O)N(Cc1cnccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cccn1C1CC1)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O/c29-24(23-8-4-13-28(23)20-9-10-20)27(17-18-5-3-12-25-15-18)14-11-19-16-26-22-7-2-1-6-21(19)22/h1-8,12-13,15-16,20,26H,9-11,14,17H2
• InChIKey: GLXYRLGBKWTRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.155348
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5067983
• LogD (pH = 7.4): 3.5780516
• Log P: 3.579061
• 摩尔折射率: 114.5838 cm^3
• 极化性: 44.631214 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.2
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7