N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide

• ChemBase编号: 642928
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(CN1C(=O)N(C)Cc2c1cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N5O2/c1-22-10-12-5-2-3-8-16(12)23(18(22)25)11-17(24)19-9-15-13-6-4-7-14(13)20-21-15/h2-3,5,8H,4,6-7,9-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: XTZDNZZLYDMNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
• 别名: 2-(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.443353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7165685
• LogD (pH = 7.4): 0.71667933
• Log P: 0.7166811
• 摩尔折射率: 94.5556 cm^3
• 极化性: 35.246635 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4