5-(1H-indol-1-ylmethyl)-N-[1-(3-methylpyridin-2-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 688872
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H23N5O/c1-3-18(21-15(2)7-6-11-23-21)24-22(28)19-13-17(25-26-19)14-27-12-10-16-8-4-5-9-20(16)27/h4-13,18H,3,14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: XZKULHNMCYRZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[1-(3-methylpyridin-2-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[1-(3-methylpyridin-2-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[1-(3-methylpyridin-2-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.651769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8500342
• LogD (pH = 7.4): 3.8738186
• Log P: 3.8974893
• 摩尔折射率: 109.8144 cm^3
• 极化性: 42.52919 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.66
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6