N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 525004
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@@H]1C(=O)Nc2c(C1)cccc2
• Canonical SMILES: O=C(N[C@H]1Cc2ccccc2NC1=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5O2/c24-17(6-5-13-10-14-11-19-7-8-23(14)22-13)20-16-9-12-3-1-2-4-15(12)21-18(16)25/h1-4,10,16,19H,5-9,11H2,(H,20,24)(H,21,25)/t16-/m0/s1
• InChIKey: MGRWNCGCJZQWSO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.282351
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8673049
• LogD (pH = 7.4): -0.1934922
• Log P: 0.24502726
• 摩尔折射率: 105.7384 cm^3
• 极化性: 35.705612 Å^3
• 极化表面积: 88.05 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: 4
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.57
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 4