{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 598466
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(c(n(nc1)C)C)CN(Cc1n(c2ncc(cc2)Cl)ccc1)C
• Canonical SMILES: CN(Cc1cccn1c1ccc(cn1)Cl)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H20ClN5/c1-13-14(9-20-22(13)3)11-21(2)12-16-5-4-8-23(16)17-7-6-15(18)10-19-17/h4-10H,11-12H2,1-3H3
• InChIKey: KXGPMLDNLJQPMH-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-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}[(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9734384
• LogD (pH = 7.4): 2.6709228
• Log P: 3.1288867
• 摩尔折射率: 115.8577 cm^3
• 极化性: 35.5775 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.78
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5