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

• ChemBase编号: 861112
• 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)CCC(C)(C)C)C1CC1)Cn1nccc1
• Canonical SMILES: CC(CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)(C)C
• InChI: InChI=1S/C20H32N6/c1-20(2,3)9-14-24-12-7-16(8-13-24)19-23-22-18(26(19)17-5-6-17)15-25-11-4-10-21-25/h4,10-11,16-17H,5-9,12-15H2,1-3H3
• InChIKey: FHVGVRZEPQZJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0814887
• LogD (pH = 7.4): 0.11458905
• Log P: 2.3297203
• 摩尔折射率: 117.2442 cm^3
• 极化性: 40.11688 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.01
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7