5-(1H-indol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 750074
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-18(15-7-10-22-11-8-15)23-21(27)19-13-17(24-25-19)14-26-12-9-16-5-3-4-6-20(16)26/h3-13,18H,2,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: SYFBJKSXPQJANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[1-(4-pyridinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.658825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0419753
• LogD (pH = 7.4): 3.126184
• Log P: 3.1504068
• 摩尔折射率: 105.2203 cm^3
• 极化性: 40.761288 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.75
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5