[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 556153
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(c(cn1)C(NCc1n(ccc1)c1cnccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccn1c1cccnc1
• InChI: InChI=1S/C22H23N5/c1-17(22-16-25-27(18(22)2)19-8-4-3-5-9-19)24-15-21-11-7-13-26(21)20-10-6-12-23-14-20/h3-14,16-17,24H,15H2,1-2H3
• InChIKey: JHVFRZOXLKAUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7985789
• LogD (pH = 7.4): 2.7133317
• Log P: 3.62187
• 摩尔折射率: 119.3218 cm^3
• 极化性: 42.973347 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.95
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6