[(3-chloropyridin-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 582137
• 分子式: C14H19ClN4
• 平均质量: 278.78046
• 单一同位素质量: 278.12982431
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1ccncc1Cl)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H19ClN4/c1-10-13(11(2)18-17-10)5-7-19(3)9-12-4-6-16-8-14(12)15/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)
• InChIKey: UERIIWNTOYBCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-[(3-chloropyridin-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15902203
• LogD (pH = 7.4): 1.523743
• Log P: 1.9492646
• 摩尔折射率: 80.0448 cm^3
• 极化性: 30.05057 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: 2.45
• LOG S: -2.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5