N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 396600
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@@H]1C(=O)Nc2c(C1)cccc2
• Canonical SMILES: O=C(N[C@H]1Cc2ccccc2NC1=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O2/c25-18(7-6-14-11-15-12-20-8-3-9-24(15)23-14)21-17-10-13-4-1-2-5-16(13)22-19(17)26/h1-2,4-5,11,17,20H,3,6-10,12H2,(H,21,25)(H,22,26)/t17-/m0/s1
• InChIKey: TZZUHXVYBIWPIR-KRWDZBQOSA-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,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.328383
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5908427
• LogD (pH = 7.4): -0.96941924
• Log P: 0.30498698
• 摩尔折射率: 110.6038 cm^3
• 极化性: 37.543262 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: -0.11
• LOG S: -2.99
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 4