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

• ChemBase编号: 619094
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCOCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(7-4-17-14-19-15-21-8-1-9-25(19)23-17)22-16-2-5-18(6-3-16)24-10-12-27-13-11-24/h2-3,5-6,14,21H,1,4,7-13,15H2,(H,22,26)
• InChIKey: CNNURCNOXMFCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[4-(morpholin-4-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[4-(4-morpholinyl)phenyl]-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: 15.753039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8478826
• LogD (pH = 7.4): -0.22644123
• Log P: 1.0479689
• 摩尔折射率: 118.2485 cm^3
• 极化性: 40.00305 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.08
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5