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

• ChemBase编号: 580460
• 分子式: C15H21ClN4
• 平均质量: 292.80704
• 单一同位素质量: 292.14547437
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H21ClN4/c1-10-6-5-7-17-13(10)8-11(2)20(4)9-14-15(16)12(3)18-19-14/h5-7,11H,8-9H2,1-4H3,(H,18,19)
• InChIKey: HNMXJJVZLWOMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0723679
• LogD (pH = 7.4): 2.475924
• Log P: 2.6295242
• 摩尔折射率: 83.6548 cm^3
• 极化性: 31.912395 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: 2.9
• LOG S: -1.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5