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

• ChemBase编号: 592778
• 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(c2ncccc2)ccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C22H23N5/c1-17(21-16-25-27(18(21)2)19-9-4-3-5-10-19)24-15-20-11-8-14-26(20)22-12-6-7-13-23-22/h3-14,16-17,24H,15H2,1-2H3
• InChIKey: GIAAQMCYMGUZLP-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-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-{[1-(2-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): 1.6001315
• LogD (pH = 7.4): 3.3268914
• Log P: 4.2163277
• 摩尔折射率: 119.6353 cm^3
• 极化性: 42.2718 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: -5.27
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6