5-(1H-indol-1-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 845649
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCOc1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-20(22-9-11-27-17-5-3-8-21-13-17)18-12-16(23-24-18)14-25-10-7-15-4-1-2-6-19(15)25/h1-8,10,12-13H,9,11,14H2,(H,22,26)(H,23,24)
• InChIKey: ZEFRLROCUMDLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[2-(3-pyridinyloxy)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.689234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0613678
• LogD (pH = 7.4): 2.108756
• Log P: 2.130886
• 摩尔折射率: 102.2171 cm^3
• 极化性: 39.58878 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.59
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7