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

• ChemBase编号: 817019
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C19H29N5O/c1-15-5-4-6-20-19(15)14-23-9-7-22(8-10-23)13-18-16(2)21-24(11-12-25)17(18)3/h4-6,25H,7-14H2,1-3H3
• InChIKey: QCEKVYGTPCSTCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1635895
• LogD (pH = 7.4): 0.5323142
• Log P: 0.93214566
• 摩尔折射率: 112.5624 cm^3
• 极化性: 38.71 Å^3
• 极化表面积: 57.42 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: 1
• Log P: -0.34
• LOG S: 0.46
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6