4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 590348
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H24N6O/c1-24-15-21-23-19(24)13-16-6-10-25(11-7-16)20(27)18-5-2-4-17(12-18)14-26-9-3-8-22-26/h2-5,8-9,12,15-16H,6-7,10-11,13-14H2,1H3
• InChIKey: GNNZOZGHTKQUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1486291
• LogD (pH = 7.4): 1.1496807
• Log P: 1.1496942
• 摩尔折射率: 117.3255 cm^3
• 极化性: 38.86196 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: 0.02
• LOG S: -3.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5