4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine

• ChemBase编号: 714979
• 分子式: C18H24N8S
• 平均质量: 384.50176
• 单一同位素质量: 384.18446381
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2ccc(c3nn[nH]n3)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H24N8S/c1-25-16(19-22-18(25)27-2)11-13-7-9-26(10-8-13)12-14-3-5-15(6-4-14)17-20-23-24-21-17/h3-6,13H,7-12H2,1-2H3,(H,20,21,23,24)
• InChIKey: JTXFFWJEJFQJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-[4-(2H-tetrazol-5-yl)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 7.4194527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29824343
• LogD (pH = 7.4): 1.1567609
• Log P: 1.3569523
• 摩尔折射率: 123.0748 cm^3
• 极化性: 41.468464 Å^3
• 极化表面积: 88.41 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.56
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6