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

• ChemBase编号: 559362
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: n1(c(c(cn1)C(NCc1ccncc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccncc1
• InChI: InChI=1S/C22H22N4/c1-16(24-14-18-10-12-23-13-11-18)21-15-25-26(17(21)2)22-9-5-7-19-6-3-4-8-20(19)22/h3-13,15-16,24H,14H2,1-2H3
• InChIKey: ZJYKDFFRKIWKOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0350696
• LogD (pH = 7.4): 2.7468991
• Log P: 3.729827
• 摩尔折射率: 106.1421 cm^3
• 极化性: 42.559032 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.8
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5