[(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 567521
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(n(nc1)C)C)CN(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(Cc1cnn(c1C)C)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O/c1-16-18(12-22-23(16)2)14-24(15-19-6-4-5-11-21-19)13-17-7-9-20(25-3)10-8-17/h4-12H,13-15H2,1-3H3
• InChIKey: YHONCRRMXRBDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(4-methoxybenzyl)-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7306207
• LogD (pH = 7.4): 2.6540296
• Log P: 2.6971383
• 摩尔折射率: 111.6631 cm^3
• 极化性: 38.519615 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: 2.5
• LOG S: -1.48
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7