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

• ChemBase编号: 437733
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(c(n(nc1C)CCO)C)CN(CCn1c(ncc1)C)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(CCn1ccnc1C)C)C
• InChI: InChI=1S/C15H25N5O/c1-12-15(13(2)20(17-12)9-10-21)11-18(4)7-8-19-6-5-16-14(19)3/h5-6,21H,7-11H2,1-4H3
• InChIKey: CHTZBXBBGVLYSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1482675
• LogD (pH = 7.4): -0.8612219
• Log P: 0.013323767
• 摩尔折射率: 95.9188 cm^3
• 极化性: 31.866594 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.87
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 7