1-[2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 385396
• 分子式: C20H30N6OS
• 平均质量: 402.5568
• 单一同位素质量: 402.22018061
• SMILES: c1(nnn(c1)CCN1CCN(Cc2ccc(SC)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H30N6OS/c1-16(2)21-20(27)19-15-26(23-22-19)13-12-24-8-10-25(11-9-24)14-17-4-6-18(28-3)7-5-17/h4-7,15-16H,8-14H2,1-3H3,(H,21,27)
• InChIKey: BDVLLZGJOMKJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{4-[4-(methylthio)benzyl]-1-piperazinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22090067
• LogD (pH = 7.4): 1.9456071
• Log P: 2.472234
• 摩尔折射率: 127.5296 cm^3
• 极化性: 44.23775 Å^3
• 极化表面积: 66.29 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: 2.42
• LOG S: -2.94
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6