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

• ChemBase编号: 630447
• 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)CCC=C(C)C)C1CC1)Cn1nccc1
• Canonical SMILES: CC(=CCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H30N6/c1-16(2)5-3-11-24-13-8-17(9-14-24)20-23-22-19(26(20)18-6-7-18)15-25-12-4-10-21-25/h4-5,10,12,17-18H,3,6-9,11,13-15H2,1-2H3
• InChIKey: WNALZPHVNHZEHC-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-(4-methylpent-3-en-1-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methylpent-3-en-1-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylpent-3-en-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2164168
• LogD (pH = 7.4): 0.27999106
• Log P: 2.0686622
• 摩尔折射率: 118.2201 cm^3
• 极化性: 39.875816 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: 3.14
• LOG S: -3.46
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7