N-[(1s,4s)-4-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]pyridine-2-carboxamide

• ChemBase编号: 638755
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2ncccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccccn1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-24(4-2)19(27)17-13-25(23-22-17)15-10-8-14(9-11-15)21-18(26)16-7-5-6-12-20-16/h5-7,12-15H,3-4,8-11H2,1-2H3,(H,21,26)/t14-,15+
• InChIKey: ZUFUJPKXSVMSNG-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1s,4s)-4-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(1s,4s)-4-[4-(diethylcarbamoyl)-1,2,3-triazol-1-yl]cyclohexyl]pyridine-2-carboxamide
• 别名: N-(cis-4-{4-[(diethylamino)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.685932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5645405
• LogD (pH = 7.4): 1.5645576
• Log P: 1.5645578
• 摩尔折射率: 113.242 cm^3
• 极化性: 38.286297 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.24
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4