1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 442294
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCn2cnnc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C20H24N6O/c1-15-4-6-16(7-5-15)18-11-21-24-20(18)17-3-2-9-26(12-17)19(27)8-10-25-13-22-23-14-25/h4-7,11,13-14,17H,2-3,8-10,12H2,1H3,(H,21,24)
• InChIKey: GXPXHAKFOGYPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.092688
• LogD (pH = 7.4): 1.0930254
• Log P: 1.0930299
• 摩尔折射率: 107.0314 cm^3
• 极化性: 40.58624 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5