3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 477172
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(Cc1n[nH]cc1)C
• Canonical SMILES: CN(Cc1cc2cc3CCCc3cc2[nH]c1=O)Cc1n[nH]cc1
• InChI: InChI=1S/C18H20N4O/c1-22(11-16-5-6-19-21-16)10-15-8-14-7-12-3-2-4-13(12)9-17(14)20-18(15)23/h5-9H,2-4,10-11H2,1H3,(H,19,21)(H,20,23)
• InChIKey: XGALCLRVGLFGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.66984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2407303
• LogD (pH = 7.4): 2.4455152
• Log P: 2.5384827
• 摩尔折射率: 93.7968 cm^3
• 极化性: 34.24034 Å^3
• 极化表面积: 61.02 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: 2.7
• LOG S: -3.75
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4