(1-{[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol

• ChemBase编号: 401733
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H29N3O/c1-18-7-9-22(10-8-18)27-15-21(14-26(3)16-24(17-28)11-12-24)23(25-27)20-6-4-5-19(2)13-20/h4-10,13,15,28H,11-12,14,16-17H2,1-3H3
• InChIKey: OMDFCODLIUYHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• IUPAC传统名: (1-{[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• 别名: {1-[(methyl{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9068526
• LogD (pH = 7.4): 3.6096559
• Log P: 4.9381866
• 摩尔折射率: 115.9238 cm^3
• 极化性: 46.29902 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.72
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7