3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 523802
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(=O)c2c(nc1)c(OC)ccc2)Cc1n[nH]c2c1CCC2
• Canonical SMILES: COc1cccc2c1ncn(c2=O)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16N4O2/c1-22-14-7-3-5-11-15(14)17-9-20(16(11)21)8-13-10-4-2-6-12(10)18-19-13/h3,5,7,9H,2,4,6,8H2,1H3,(H,18,19)
• InChIKey: ANFHUVIPMHBNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxyquinazolin-4-one
• 别名: 8-methoxy-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.414299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6725357
• LogD (pH = 7.4): 1.6726533
• Log P: 1.6726547
• 摩尔折射率: 84.9498 cm^3
• 极化性: 30.40394 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.37
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3