N-methyl-3-propyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 571912
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(Cc2nc3c(cc2)cccc3)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-3-6-14-11-17(21-20-14)18(23)22(2)12-15-10-9-13-7-4-5-8-16(13)19-15/h4-5,7-11H,3,6,12H2,1-2H3,(H,20,21)
• InChIKey: PNAKMWJGILBIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-propyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-(quinolin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-propyl-N-(2-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.766419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7307813
• LogD (pH = 7.4): 2.73362
• Log P: 2.7354977
• 摩尔折射率: 90.3258 cm^3
• 极化性: 35.320187 Å^3
• 极化表面积: 61.88 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: 1.5
• LOG S: -2.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5