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

• ChemBase编号: 594437
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H31N5O/c28-22(10-9-19-16-20-17-23-11-4-15-27(20)25-19)24-12-5-14-26-13-3-7-18-6-1-2-8-21(18)26/h1-2,6,8,16,23H,3-5,7,9-15,17H2,(H,24,28)
• InChIKey: HKIPEJQPPWVRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-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: 15.891515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5921065
• LogD (pH = 7.4): 0.31543013
• Log P: 1.5950387
• 摩尔折射率: 124.4806 cm^3
• 极化性: 42.925903 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.15
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7