methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}){[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine

• ChemBase编号: 401998
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CC1CN(CC1)C(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CC1CCN(C1)C(C)C
• InChI: InChI=1S/C26H34N4O/c1-20(2)30-15-14-21(17-30)16-28(3)18-23-19-29(4)27-26(23)22-10-12-25(13-11-22)31-24-8-6-5-7-9-24/h5-13,19-21H,14-18H2,1-4H3
• InChIKey: YCLGZEPKWJITBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}){[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpyrrolidin-3-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• 别名: 1-(1-isopropyl-3-pyrrolidinyl)-N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94257534
• LogD (pH = 7.4): 1.4586031
• Log P: 4.7336435
• 摩尔折射率: 139.2458 cm^3
• 极化性: 50.998775 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.74
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7