1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 380591
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-14-10-15(2)25(21-14)17-8-9-23(12-17)19(26)13-24-18-7-5-4-6-16(18)11-22(3)20(24)27/h4-7,10,17H,8-9,11-13H2,1-3H3
• InChIKey: OYLIGQOLBFKIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-4H-quinazolin-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-3-methyl-3,4-dihydro-2(1H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 15.216024
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5643946
• LogD (pH = 7.4): 0.5671283
• Log P: 0.5671633
• 摩尔折射率: 114.062 cm^3
• 极化性: 38.92027 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3