4-(8-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperazin-2-one

• ChemBase编号: 399157
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(cc2c(n1)c(ccc2)C)CN1Cc2c(n[nH]c2)CC1)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc2c(C)cccc2cc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H24N6O/c1-14-3-2-4-15-9-16(11-26-7-5-18-17(12-26)10-23-25-18)21(24-20(14)15)27-8-6-22-19(28)13-27/h2-4,9-10H,5-8,11-13H2,1H3,(H,22,28)(H,23,25)
• InChIKey: ILBQWNAVVSBKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperazin-2-one
• IUPAC传统名: 4-(8-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperazin-2-one
• 别名: 4-[8-methyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-quinolinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.065763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43459627
• LogD (pH = 7.4): 1.9100472
• Log P: 2.1097808
• 摩尔折射率: 110.1716 cm^3
• 极化性: 42.166473 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: -1.43
• LOG S: -2.03
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3