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

• ChemBase编号: 569713
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCCC1)C1CC1)Cn1ncnc1
• Canonical SMILES: C1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C19H29N7/c1-2-4-16(5-3-1)24-10-8-15(9-11-24)19-23-22-18(26(19)17-6-7-17)12-25-14-20-13-21-25/h13-17H,1-12H2
• InChIKey: VVGISWWZDMJXOO-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.93

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8925474
• LogD (pH = 7.4): -0.7518041
• Log P: 1.5315058
• 摩尔折射率: 114.5352 cm^3
• 极化性: 38.51464 Å^3
• 极化表面积: 64.66 Å^2