1-(2,5-dimethylphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-phenyl-1H-pyrazole

• ChemBase编号: 501550
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1(nc(c(c1)CN1CC(CC1)COC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H29N3O/c1-18-9-10-19(2)23(13-18)27-16-22(15-26-12-11-20(14-26)17-28-3)24(25-27)21-7-5-4-6-8-21/h4-10,13,16,20H,11-12,14-15,17H2,1-3H3
• InChIKey: QFLJMYUNTAGNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-phenyl-1H-pyrazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-phenylpyrazole
• 别名: 1-(2,5-dimethylphenyl)-4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7187469
• LogD (pH = 7.4): 3.071642
• Log P: 5.0791545
• 摩尔折射率: 116.4027 cm^3
• 极化性: 46.37681 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5