N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 478077
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CCCn1cnc2c(c1=O)cccc2)C)CC
• InChI: InChI=1S/C21H27N5O2/c1-4-16(5-2)26-19(13-15(3)24-26)23-20(27)11-8-12-25-14-22-18-10-7-6-9-17(18)21(25)28/h6-7,9-10,13-14,16H,4-5,8,11-12H2,1-3H3,(H,23,27)
• InChIKey: FGBASQZZQRXCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.514643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.850662
• LogD (pH = 7.4): 2.853292
• Log P: 2.853326
• 摩尔折射率: 122.576 cm^3
• 极化性: 40.84512 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.36
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8