N,N-diethyl-1-[(1s,4s)-4-(5-chlorothiophene-2-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 386232
• 分子式: C17H24ClN5O3S2
• 平均质量: 445.98716
• 单一同位素质量: 445.10090933
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(s1)Cl)CC
• InChI: InChI=1S/C17H24ClN5O3S2/c1-3-22(4-2)17(24)14-11-23(21-19-14)13-7-5-12(6-8-13)20-28(25,26)16-10-9-15(18)27-16/h9-13,20H,3-8H2,1-2H3/t12-,13+
• InChIKey: ZAKCPWHROZNPHK-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(5-chlorothiophene-2-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(5-chlorothiophene-2-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[(5-chloro-2-thienyl)sulfonyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.812353
• Log P: 2.868249
• 摩尔折射率: 119.0808 cm^3
• 极化性: 42.38063 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
• Acid pKa: 8.201821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8674853

Provided by Chembridge

• Log P: 3.52
• LOG S: -4.39
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1