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

• ChemBase编号: 687194
• 分子式: C20H28N6O2S
• 平均质量: 416.54032
• 单一同位素质量: 416.19944517
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CSc2ncccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CSc1ccccn1)CC
• InChI: InChI=1S/C20H28N6O2S/c1-3-25(4-2)20(28)17-13-26(24-23-17)16-10-8-15(9-11-16)22-18(27)14-29-19-7-5-6-12-21-19/h5-7,12-13,15-16H,3-4,8-11,14H2,1-2H3,(H,22,27)/t15-,16+
• InChIKey: SWSRTUIEEXPRKA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[2-(pyridin-2-ylsulfanyl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[2-(pyridin-2-ylsulfanyl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(cis-4-{[(2-pyridinylthio)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.588177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9076006
• LogD (pH = 7.4): 1.9104127
• Log P: 1.9104487
• 摩尔折射率: 125.6624 cm^3
• 极化性: 43.392227 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.92
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6