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

• ChemBase编号: 347157
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCCCC1)C1CC1)Cn1ncnc1
• Canonical SMILES: C1CCCCC(C1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C20H31N7/c1-2-4-6-17(5-3-1)25-11-9-16(10-12-25)20-24-23-19(27(20)18-7-8-18)13-26-15-21-14-22-26/h14-18H,1-13H2
• InChIKey: AZSDYORTQLIDNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4782355
• LogD (pH = 7.4): -0.5176792
• Log P: 1.9760745
• 摩尔折射率: 119.1362 cm^3
• 极化性: 40.35351 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.51
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5