N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 765482
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n1(c2nc(C(=O)N[C@@H]3CC[C@@H](n4cnnc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H18N8O/c25-16(14-2-1-3-15(22-14)24-10-19-20-11-24)21-12-4-6-13(7-5-12)23-8-17-18-9-23/h1-3,8-13H,4-7H2,(H,21,25)/t12-,13-
• InChIKey: CHWLVKFGZKJUQE-JOCQHMNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33832425
• LogD (pH = 7.4): -0.3379649
• Log P: -0.3379603
• 摩尔折射率: 104.5304 cm^3
• 极化性: 33.644352 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.21
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4