N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 865906
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1nc(n2cnnc2)ccc1)C)C
• Canonical SMILES: CN(C(=O)c1cccc(n1)n1cnnc1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H19N7O/c1-14(17-11-18(25-24-17)15-7-4-3-5-8-15)26(2)20(28)16-9-6-10-19(23-16)27-12-21-22-13-27/h3-14H,1-2H3,(H,24,25)
• InChIKey: HPZPTGUADMTBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.082561
• LogD (pH = 7.4): 2.0826685
• Log P: 2.0827062
• 摩尔折射率: 118.1644 cm^3
• 极化性: 40.667744 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5