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

• ChemBase编号: 484598
• 分子式: C22H22ClN5
• 平均质量: 391.89658
• 单一同位素质量: 391.15637341
• SMILES: n1(c(c(cn1)C(NCc1n(c2ncc(cc2)Cl)ccc1)C)C)c1ccccc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H22ClN5/c1-16(21-15-26-28(17(21)2)19-7-4-3-5-8-19)24-14-20-9-6-12-27(20)22-11-10-18(23)13-25-22/h3-13,15-16,24H,14H2,1-2H3
• InChIKey: BXIJSNBDIVECNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2049577
• LogD (pH = 7.4): 3.930947
• Log P: 4.820372
• 摩尔折射率: 124.4401 cm^3
• 极化性: 44.09765 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: 3.73
• LOG S: -6.03
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6