4-chloro-1-ethyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 367433
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCn1cc(c(n1)C(=O)NCCCN1CCCc2c1cccc2)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-2-23-13-15(19)17(21-23)18(24)20-10-6-12-22-11-5-8-14-7-3-4-9-16(14)22/h3-4,7,9,13H,2,5-6,8,10-12H2,1H3,(H,20,24)
• InChIKey: URNVIRKGVGVKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-ethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-1-ethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.391019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9850047
• LogD (pH = 7.4): 3.2710693
• Log P: 3.2763069
• 摩尔折射率: 109.4115 cm^3
• 极化性: 36.481724 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6