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

• ChemBase编号: 466099
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)C)Cn1nccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H25FN6O/c1-25-19(14-27-9-3-8-22-27)23-24-20(25)15-6-10-26(11-7-15)13-16-4-5-17(28-2)12-18(16)21/h3-5,8-9,12,15H,6-7,10-11,13-14H2,1-2H3
• InChIKey: BAJMSMVAWYNGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-fluoro-4-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46841
• LogD (pH = 7.4): 1.2215567
• Log P: 1.6626942
• 摩尔折射率: 118.4279 cm^3
• 极化性: 39.74837 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: -2.52
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6