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

• ChemBase编号: 559911
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(n(c(nn1)C1CCN(CC2CCCCC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: C1CCC(CC1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C21H32N6/c1-2-5-17(6-3-1)15-25-13-9-18(10-14-25)21-24-23-20(27(21)19-7-8-19)16-26-12-4-11-22-26/h4,11-12,17-19H,1-3,5-10,13-16H2
• InChIKey: PNYOYWQSJCXCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylmethyl)-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): -0.8968694
• LogD (pH = 7.4): 0.21489212
• Log P: 2.5330381
• 摩尔折射率: 120.0919 cm^3
• 极化性: 41.22998 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: 2.9
• LOG S: -3.35
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6