N-(propan-2-yl)-1-[(1s,4s)-4-[3-(pyridin-3-yl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 729934
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCc2cnccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H28N6O2/c1-14(2)22-20(28)18-13-26(25-24-18)17-8-6-16(7-9-17)23-19(27)10-5-15-4-3-11-21-12-15/h3-4,11-14,16-17H,5-10H2,1-2H3,(H,22,28)(H,23,27)/t16-,17+
• InChIKey: NPMMIHYOPUTVMH-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-[3-(pyridin-3-yl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-[3-(pyridin-3-yl)propanamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(cis-4-{[3-(3-pyridinyl)propanoyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3476204
• LogD (pH = 7.4): 1.4381965
• Log P: 1.4395325
• 摩尔折射率: 117.0399 cm^3
• 极化性: 40.32458 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.93
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6