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

• ChemBase编号: 859293
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)CC1CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)CC1CCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(22-9-11-25-12-10-22)6-5-17-13-18-15-21(14-16-3-1-4-16)7-2-8-23(18)20-17/h13,16H,1-12,14-15H2
• InChIKey: BGABKUZGJXDPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0520132
• LogD (pH = 7.4): -0.28887126
• Log P: 0.7542265
• 摩尔折射率: 108.9959 cm^3
• 极化性: 37.763794 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.27
• LOG S: -2.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5