5-(1H-indol-1-ylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 707650
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-2-8-26-13-21-24-18(26)11-20-19(27)16-10-15(22-23-16)12-25-9-7-14-5-3-4-6-17(14)25/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,20,27)(H,22,23)
• InChIKey: MLQBLKRIMZCVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.661848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5258195
• LogD (pH = 7.4): 1.5036749
• Log P: 1.5262331
• 摩尔折射率: 105.1017 cm^3
• 极化性: 39.34501 Å^3
• 极化表面积: 93.42 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7