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

• ChemBase编号: 783891
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2CCC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C1CCC1
• InChI: InChI=1S/C19H26N6O/c26-19(15-3-1-4-15)23-11-7-14(8-12-23)18-22-21-17(25(18)16-5-6-16)13-24-10-2-9-20-24/h2,9-10,14-16H,1,3-8,11-13H2
• InChIKey: LMYIRPLEJOTCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-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): 0.8697418
• LogD (pH = 7.4): 0.87001073
• Log P: 0.87001413
• 摩尔折射率: 110.6183 cm^3
• 极化性: 37.330486 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.33
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5