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

• ChemBase编号: 719057
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H21N5O2/c25-18(14-10-21-24-17(14)12-6-2-1-3-7-12)20-11-16-22-15-9-5-4-8-13(15)19(26)23-16/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,25)(H,21,24)(H,22,23,26)
• InChIKey: GJMSWVJXJNBARS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.564786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0708892
• LogD (pH = 7.4): 2.0687435
• Log P: 2.071388
• 摩尔折射率: 100.345 cm^3
• 极化性: 36.33083 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4