{1-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol

• ChemBase编号: 452129
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1(nc(c(c1)CN(CC1(CC1)CO)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C24H29N3O/c1-18-9-10-19(2)22(13-18)27-15-21(14-26(3)16-24(17-28)11-12-24)23(25-27)20-7-5-4-6-8-20/h4-10,13,15,28H,11-12,14,16-17H2,1-3H3
• InChIKey: WAERTXFKYPCJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• IUPAC传统名: {1-[({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• 别名: (1-{[{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(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): 1.9069914
• LogD (pH = 7.4): 3.6098545
• Log P: 4.9381866
• 摩尔折射率: 115.9238 cm^3
• 极化性: 46.300175 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