3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 776203
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1nc2c(n1C)ncc(C(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H18N8O/c1-22-14-13(20-21-22)6-10(7-16-14)15(24)19-11-2-4-12(5-3-11)23-8-17-18-9-23/h6-9,11-12H,2-5H2,1H3,(H,19,24)/t11-,12-
• InChIKey: IOKFLUPSZAVEBB-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 3-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.262947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30206937
• LogD (pH = 7.4): -0.30180988
• Log P: -0.3018065
• 摩尔折射率: 99.593 cm^3
• 极化性: 32.643085 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.38
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 3