2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 541038
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C18H27N5O/c1-14-12-17(4-5-19-14)22-8-6-21(7-9-22)13-18-15(2)20-23(10-11-24)16(18)3/h4-5,12,24H,6-11,13H2,1-3H3
• InChIKey: WKZJFJAYYVFOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3,5-dimethyl-4-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8009322
• LogD (pH = 7.4): -0.9683283
• Log P: 0.63526964
• 摩尔折射率: 108.5208 cm^3
• 极化性: 36.479824 Å^3
• 极化表面积: 57.42 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: 0.73
• LOG S: -1.22
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5