N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 556657
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1(c2nc(C(=O)NC(C3CC3)c3nccc(c3)C)ccc2)cnnc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C18H18N6O/c1-12-7-8-19-15(9-12)17(13-5-6-13)23-18(25)14-3-2-4-16(22-14)24-10-20-21-11-24/h2-4,7-11,13,17H,5-6H2,1H3,(H,23,25)
• InChIKey: WTRLEEXDNMALDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.916231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6311774
• LogD (pH = 7.4): 1.7060872
• Log P: 1.707138
• 摩尔折射率: 104.6443 cm^3
• 极化性: 34.913006 Å^3
• 极化表面积: 85.59 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: 0.66
• LOG S: -0.9
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5