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

• ChemBase编号: 408717
• 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)N1CCCC1)CCCN(C2)CC1COCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)CC1COCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(22-8-1-2-9-22)5-4-17-12-18-14-21(7-3-10-23(18)20-17)13-16-6-11-25-15-16/h12,16H,1-11,13-15H2
• InChIKey: KLRSTAQFEYGTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5277693
• LogD (pH = 7.4): -0.75502485
• Log P: 0.17215337
• 摩尔折射率: 109.5131 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: 0.3
• LOG S: -3.29
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5