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

• ChemBase编号: 709694
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCC1CCCCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCC1CCCCC1)Cn1cccn1
• InChI: InChI=1S/C20H32N6/c1-24-19(16-26-12-5-11-21-26)22-23-20(24)18-9-14-25(15-10-18)13-8-17-6-3-2-4-7-17/h5,11-12,17-18H,2-4,6-10,13-16H2,1H3
• InChIKey: IQYUOPCJWXWUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-cyclohexylethyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-cyclohexylethyl)-4-[4-methyl-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): -0.93995684
• LogD (pH = 7.4): 0.3793123
• Log P: 2.4340885
• 摩尔折射率: 117.5587 cm^3
• 极化性: 40.117283 Å^3
• 极化表面积: 51.77 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: 3.45
• LOG S: -3.74
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6