N,N-diethyl-1-[(1s,4s)-4-(4-fluorobenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 645471
• 分子式: C19H26FN5O3S
• 平均质量: 423.5048432
• 单一同位素质量: 423.17403894
• SMILES: S(=O)(=O)(N[C@H]1CC[C@@H](n2nnc(c2)C(=O)N(CC)CC)CC1)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H26FN5O3S/c1-3-24(4-2)19(26)18-13-25(23-21-18)16-9-7-15(8-10-16)22-29(27,28)17-11-5-14(20)6-12-17/h5-6,11-13,15-16,22H,3-4,7-10H2,1-2H3/t15-,16+
• InChIKey: JRZONEJRCMZZMF-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(4-fluorobenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(4-fluorobenzenesulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(cis-4-{[(4-fluorophenyl)sulfonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.749585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2944505
• LogD (pH = 7.4): 2.2927563
• Log P: 2.2944725
• 摩尔折射率: 119.0668 cm^3
• 极化性: 41.360645 Å^3
• 极化表面积: 97.19 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: 7
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.03
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4