1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 547875
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H24N6OS/c1-25-11-16(24)22-7-4-13(5-8-22)17-20-19-15(23(17)14-2-3-14)10-21-9-6-18-12-21/h6,9,12-14H,2-5,7-8,10-11H2,1H3
• InChIKey: NUDYQKGCOIWHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58888483
• LogD (pH = 7.4): -0.12413902
• Log P: -0.06343013
• 摩尔折射率: 100.0464 cm^3
• 极化性: 37.453285 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6