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

• ChemBase编号: 474289
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(n(c(nn1)C1CCN(CC2CCC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: C1CC(C1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H28N6/c1-3-15(4-1)13-23-11-7-16(8-12-23)19-22-21-18(25(19)17-5-6-17)14-24-10-2-9-20-24/h2,9-10,15-17H,1,3-8,11-14H2
• InChIKey: UQEJQNJNBGICRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclobutylmethyl)-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclobutylmethyl)-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): -1.7256584
• LogD (pH = 7.4): -0.39452723
• Log P: 1.6439009
• 摩尔折射率: 110.8899 cm^3
• 极化性: 37.548077 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: 1.77
• LOG S: -2.19
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6