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

• ChemBase编号: 634124
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)CC(=O)N1CCOCC1
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCCN(C2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O4/c24-9-4-19-17(25)3-2-15-12-16-13-21(5-1-6-23(16)20-15)14-18(26)22-7-10-27-11-8-22/h12,24H,1-11,13-14H2,(H,19,25)
• InChIKey: DYJLCOFGIOCBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(morpholin-4-yl)-2-oxoethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[2-(morpholin-4-yl)-2-oxoethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[2-(4-morpholinyl)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -1.89
• LOG S: -1.66
• 极化表面积: 99.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.220807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2372978
• LogD (pH = 7.4): -2.3098402
• Log P: -2.2663047
• 摩尔折射率: 111.5487 cm^3
• 极化性: 38.5524 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 7