[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 503822
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1cc(nn1C)C)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-16-11-19(23(2)22-16)15-24(13-17-7-6-10-21-12-17)14-18-8-4-5-9-20(18)25-3/h4-12H,13-15H2,1-3H3
• InChIKey: ULVCTKCCFLEXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6528283
• LogD (pH = 7.4): 2.4382594
• Log P: 2.4674764
• 摩尔折射率: 111.5046 cm^3
• 极化性: 38.518196 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -1.24
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7