N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-(2-methylpyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 486821
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccnc(c1)C)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C17H25N7O/c1-12(2)24-14(4)19-16(21-24)20-17(25)23-9-7-22(8-10-23)15-5-6-18-13(3)11-15/h5-6,11-12H,7-10H2,1-4H3,(H,20,21,25)
• InChIKey: RQOXWVOLJWWOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-(2-methylpyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-4-(2-methylpyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-4-(2-methylpyridin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.647395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1546188
• LogD (pH = 7.4): 0.042391967
• Log P: 1.2932744
• 摩尔折射率: 110.0059 cm^3
• 极化性: 35.903477 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.79
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3