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

• ChemBase编号: 652220
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2cc(N)ccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C17H23N5OS/c1-21-15(19-20-17(21)24-2)10-12-6-8-22(9-7-12)16(23)13-4-3-5-14(18)11-13/h3-5,11-12H,6-10,18H2,1-2H3
• InChIKey: VJPVFXBICYOGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4781536
• LogD (pH = 7.4): 1.4808675
• Log P: 1.4809022
• 摩尔折射率: 100.7421 cm^3
• 极化性: 36.753925 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.24
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4