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

• ChemBase编号: 362549
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)10-13-11-16(24(3)23-13)19(26)20-9-8-17-21-15-7-5-4-6-14(15)18(25)22-17/h4-7,11-12H,8-10H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: VQFJYVIMERCJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.896261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6672889
• LogD (pH = 7.4): 1.6696566
• Log P: 1.6706994
• 摩尔折射率: 112.7122 cm^3
• 极化性: 36.974102 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6