[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](ethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 478252
• 分子式: C13H17ClN4
• 平均质量: 264.75388
• 单一同位素质量: 264.11417424
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1ncccc1)CC
• Canonical SMILES: CCN(Cc1[nH]nc(c1Cl)C)Cc1ccccn1
• InChI: InChI=1S/C13H17ClN4/c1-3-18(8-11-6-4-5-7-15-11)9-12-13(14)10(2)16-17-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)
• InChIKey: MFTYINXQILOXNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5920304
• LogD (pH = 7.4): 1.815574
• Log P: 1.8193231
• 摩尔折射率: 74.244 cm^3
• 极化性: 28.382118 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: 2.39
• LOG S: -0.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5