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

• ChemBase编号: 674870
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c(nn1)C1CN(Cc2c(OC)cccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-24-19(15-26-12-6-10-21-26)22-23-20(24)17-8-5-11-25(14-17)13-16-7-3-4-9-18(16)27-2/h3-4,6-7,9-10,12,17H,5,8,11,13-15H2,1-2H3
• InChIKey: CJRMBYLRTLWIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-methoxybenzyl)-3-[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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2346865
• LogD (pH = 7.4): 0.5089482
• Log P: 1.6758997
• 摩尔折射率: 118.0575 cm^3
• 极化性: 40.06501 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.38
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6