[(3-chloropyridin-4-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 842205
• 分子式: C14H19ClN4
• 平均质量: 278.78046
• 单一同位素质量: 278.12982431
• SMILES: n1c(cc([nH]1)CCC)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1ccncc1Cl)C
• InChI: InChI=1S/C14H19ClN4/c1-3-4-12-7-13(18-17-12)10-19(2)9-11-5-6-16-8-14(11)15/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
• InChIKey: VMYUJVRLZBMKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-(3-chloropyridin-4-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.204021
• LogD (pH = 7.4): 2.5703955
• Log P: 2.5777962
• 摩尔折射率: 79.3011 cm^3
• 极化性: 30.204935 Å^3
• 极化表面积: 44.81 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: 2.82
• LOG S: -2.63
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6