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

• ChemBase编号: 365955
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(onc2C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H27N7O/c1-14-18(15(2)28-24-14)12-25-10-6-16(7-11-25)20-23-22-19(27(20)17-4-5-17)13-26-9-3-8-21-26/h3,8-9,16-17H,4-7,10-13H2,1-2H3
• InChIKey: NTLIWUINFTXJQZ-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-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7861729
• LogD (pH = 7.4): -0.011613392
• Log P: 0.83870494
• 摩尔折射率: 120.1427 cm^3
• 极化性: 40.035435 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.42
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6