4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 523656
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)Cn1cncc1)C1CC1
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H28N6S/c1-25-12-2-8-22-9-5-15(6-10-22)18-21-20-17(24(18)16-3-4-16)13-23-11-7-19-14-23/h7,11,14-16H,2-6,8-10,12-13H2,1H3
• InChIKey: GUNGGCBVOVHCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.650727
• LogD (pH = 7.4): -0.62231135
• Log P: 1.1043372
• 摩尔折射率: 105.1323 cm^3
• 极化性: 39.50257 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.72
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8