1,5-dimethyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 601953
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-15-18(20(27)26(24(15)3)17-7-5-4-6-8-17)13-25-11-9-16(10-12-25)19-22-21-14-23(19)2/h4-8,14,16H,9-13H2,1-3H3
• InChIKey: VLJGTXDRFXLCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.376004
• LogD (pH = 7.4): -0.64492387
• Log P: 0.580019
• 摩尔折射率: 108.58 cm^3
• 极化性: 39.955368 Å^3
• 极化表面积: 57.5 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: 0.6
• LOG S: -2.38
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 4