1-(morpholin-4-yl)-3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

• ChemBase编号: 422313
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)CC1COCC1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)CC1COCC1
• InChI: InChI=1S/C19H30N4O3/c24-19(22-7-10-25-11-8-22)3-2-17-12-18-14-21(5-1-6-23(18)20-17)13-16-4-9-26-15-16/h12,16H,1-11,13-15H2
• InChIKey: XUCDTAHUYKKNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• 别名: 2-[3-(4-morpholinyl)-3-oxopropyl]-5-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1520672
• LogD (pH = 7.4): -1.3793228
• Log P: -0.45214456
• 摩尔折射率: 111.0466 cm^3
• 极化性: 38.474625 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.99
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5