N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpyrrolidin-3-amine

• ChemBase编号: 671501
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C23H27FN4/c1-17-6-4-9-21(12-17)28-15-19(14-27(3)22-10-11-26(2)16-22)23(25-28)18-7-5-8-20(24)13-18/h4-9,12-13,15,22H,10-11,14,16H2,1-3H3
• InChIKey: GRPWEGBQWMIHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpyrrolidin-3-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-N,1-dimethylpyrrolidin-3-amine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0974206
• LogD (pH = 7.4): 2.624242
• Log P: 4.6565065
• 摩尔折射率: 113.5699 cm^3
• 极化性: 45.040176 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5