[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 461270
• 分子式: C14H19ClN4
• 平均质量: 278.78046
• 单一同位素质量: 278.12982431
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C14H19ClN4/c1-4-11-5-6-12(16-7-11)8-19(3)9-13-14(15)10(2)17-18-13/h5-7H,4,8-9H2,1-3H3,(H,17,18)
• InChIKey: QOMUWYAQABCQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-(4-chloro-3-methyl-1H-pyrazol-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.74332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2318652
• LogD (pH = 7.4): 2.41753
• Log P: 2.4205053
• 摩尔折射率: 79.1376 cm^3
• 极化性: 30.145168 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.85
• LOG S: -1.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5