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

• ChemBase编号: 735819
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C18H19N7O/c1-13(9-25-12-19-11-20-25)21-18(26)16-8-15(22-23-16)10-24-7-6-14-4-2-3-5-17(14)24/h2-8,11-13H,9-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: WVMXBEXJPYKQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.675199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.663621
• LogD (pH = 7.4): 1.6422504
• Log P: 1.6641451
• 摩尔折射率: 110.4071 cm^3
• 极化性: 37.577263 Å^3
• 极化表面积: 93.42 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.96
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6