N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 853648
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc(n2cnnc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C17H19N7O/c1-11-8-21-24(12(2)13-3-4-13)16(11)22-17(25)14-5-6-18-15(7-14)23-9-19-20-10-23/h5-10,12-13H,3-4H2,1-2H3,(H,22,25)
• InChIKey: HZBWOECHXKJCEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.41714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4721774
• LogD (pH = 7.4): 1.4723507
• Log P: 1.4723533
• 摩尔折射率: 117.4714 cm^3
• 极化性: 34.583454 Å^3
• 极化表面积: 90.52 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: -0.49
• LOG S: -2.55
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5