[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](ethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 471067
• 分子式: C14H22ClN5
• 平均质量: 295.81098
• 单一同位素质量: 295.15637341
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1cn(nc1)C(C)C)CC
• Canonical SMILES: CCN(Cc1[nH]nc(c1Cl)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C14H22ClN5/c1-5-19(9-13-14(15)11(4)17-18-13)7-12-6-16-20(8-12)10(2)3/h6,8,10H,5,7,9H2,1-4H3,(H,17,18)
• InChIKey: HKMQUPHZGLIOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](ethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl](ethyl)[(1-isopropylpyrazol-4-yl)methyl]amine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.743115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5563153
• LogD (pH = 7.4): 2.1407313
• Log P: 2.1567667
• 摩尔折射率: 94.9939 cm^3
• 极化性: 31.539125 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.66
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6