2-[3,5-dimethyl-4-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 347238
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(n(nc1C)CCO)C)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: OCCn1nc(c(c1C)CN(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C20H26N4OS/c1-15-7-11-26-20(15)14-23(12-18-6-4-5-8-21-18)13-19-16(2)22-24(9-10-25)17(19)3/h4-8,11,25H,9-10,12-14H2,1-3H3
• InChIKey: GVJKJVJXJPDUCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3730507
• LogD (pH = 7.4): 2.6183136
• Log P: 2.7223806
• 摩尔折射率: 118.0148 cm^3
• 极化性: 40.622845 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -1.58
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8