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

• ChemBase编号: 467093
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(n(c(nn1)C1CCN(CC1)CC#CCC)C1CC1)Cn1nccc1
• Canonical SMILES: CCC#CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H26N6/c1-2-3-4-11-23-13-8-16(9-14-23)19-22-21-18(25(19)17-6-7-17)15-24-12-5-10-20-24/h5,10,12,16-17H,2,6-9,11,13-15H2,1H3
• InChIKey: XWGQMMXTBWKUBD-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-(pent-2-yn-1-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pent-2-yn-1-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-pent-2-yn-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40448856
• LogD (pH = 7.4): 1.3387434
• Log P: 1.9278368
• 摩尔折射率: 112.0289 cm^3
• 极化性: 37.17923 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: 1.68
• LOG S: -2.1
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7