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

• ChemBase编号: 852658
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(ccc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15-5-3-6-17(13-15)20(27)25-11-7-16(8-12-25)19-23-22-18(24(19)2)14-26-10-4-9-21-26/h3-6,9-10,13,16H,7-8,11-12,14H2,1-2H3
• InChIKey: WPOSWOQDXDMOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbenzoyl)piperidine
• 别名: 1-(3-methylbenzoyl)-4-[4-methyl-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): 1.5473903
• LogD (pH = 7.4): 1.5476769
• Log P: 1.5476805
• 摩尔折射率: 117.1186 cm^3
• 极化性: 38.864372 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.63
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4