N-(2-methylpropyl)-1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 709426
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)C1CCN(c2nnc(cc2)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1ccc(nn1)C)C
• InChI: InChI=1S/C17H25N7O/c1-12(2)10-18-17(25)15-11-24(22-20-15)14-6-8-23(9-7-14)16-5-4-13(3)19-21-16/h4-5,11-12,14H,6-10H2,1-3H3,(H,18,25)
• InChIKey: IDXRZGGRGBRARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1372628
• LogD (pH = 7.4): 1.1705517
• Log P: 1.1710116
• 摩尔折射率: 109.2267 cm^3
• 极化性: 35.619457 Å^3
• 极化表面积: 88.83 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: 0.12
• LOG S: -3.12
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5