4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazole

• ChemBase编号: 413451
• 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)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O/c1-18-7-9-23(10-8-18)27-16-22(15-26-12-11-20(14-26)17-28-3)24(25-27)21-6-4-5-19(2)13-21/h4-10,13,16,20H,11-12,14-15,17H2,1-3H3
• InChIKey: BIWYBKXWVRSGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazole
• IUPAC传统名: 4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)pyrazole
• 别名: 4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7168821
• LogD (pH = 7.4): 3.0651567
• Log P: 5.0791545
• 摩尔折射率: 116.4027 cm^3
• 极化性: 46.37565 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: -5.57
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5