1-methyl-3-(2-methylpropyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 524660
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCN1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)13-17-14-19(23(3)22-17)20(25)21-10-12-24-11-6-8-16-7-4-5-9-18(16)24/h4-5,7,9,14-15H,6,8,10-13H2,1-3H3,(H,21,25)
• InChIKey: QKKOENCWLUNWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3062656
• LogD (pH = 7.4): 3.3525164
• Log P: 3.353139
• 摩尔折射率: 113.6102 cm^3
• 极化性: 38.15768 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: 2.96
• LOG S: -4.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6