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

• ChemBase编号: 455872
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCCC1)C1CC1)Cn1nccc1
• Canonical SMILES: C1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H30N6/c1-2-5-17(6-3-1)24-13-9-16(10-14-24)20-23-22-19(26(20)18-7-8-18)15-25-12-4-11-21-25/h4,11-12,16-18H,1-3,5-10,13-15H2
• InChIKey: VIYRVMDPVLCOBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2061719
• LogD (pH = 7.4): -0.066541106
• Log P: 2.2180254
• 摩尔折射率: 115.3611 cm^3
• 极化性: 39.388775 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.79
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5