N,1-dimethyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 611046
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C23H28N4O/c1-25-14-13-20(17-25)26(2)15-19-16-27(3)24-23(19)18-9-11-22(12-10-18)28-21-7-5-4-6-8-21/h4-12,16,20H,13-15,17H2,1-3H3
• InChIKey: LGRCBRYWLMBKCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26441175
• LogD (pH = 7.4): 1.7828561
• Log P: 3.842712
• 摩尔折射率: 125.0948 cm^3
• 极化性: 45.45845 Å^3

Provided by Chembridge

• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.92