1-[(1s,4s)-4-aminocyclohexyl]-N-[(4-sulfamoylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 761613
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N6O3S/c17-12-3-5-13(6-4-12)22-10-15(20-21-22)16(23)19-9-11-1-7-14(8-2-11)26(18,24)25/h1-2,7-8,10,12-13H,3-6,9,17H2,(H,19,23)(H2,18,24,25)/t12-,13+
• InChIKey: GMIQABFSMVQNKL-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[(4-sulfamoylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[(4-sulfamoylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[4-(aminosulfonyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.00729
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9101164
• LogD (pH = 7.4): -2.5776763
• Log P: -0.56343585
• 摩尔折射率: 108.0332 cm^3
• 极化性: 37.656235 Å^3
• 极化表面积: 145.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.3
• 极化表面积: 145.99 Å^2
• 可自由旋转的化学键: 5