{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 407633
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(c(cn1)C(NCc1ncccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccccn1)C
• InChI: InChI=1S/C19H22N4O/c1-14(21-12-16-6-4-5-11-20-16)19-13-22-23(15(19)2)17-7-9-18(24-3)10-8-17/h4-11,13-14,21H,12H2,1-3H3
• InChIKey: ANVIEARNEPFTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(pyridin-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.70924306
• LogD (pH = 7.4): 2.3251264
• Log P: 2.6641507
• 摩尔折射率: 95.6329 cm^3
• 极化性: 37.44585 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.0
• LOG S: -3.93
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5