2-butyl-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 388461
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C19H30N4O/c1-4-5-8-16-9-6-11-22(16)19(24)18-13-17-14-21(15(2)3)10-7-12-23(17)20-18/h6,9,13,15-16H,4-5,7-8,10-12,14H2,1-3H3
• InChIKey: OCGNGNHHNYOWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-butyl-1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2,5-dihydropyrrole
• 别名: 2-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7614696
• LogD (pH = 7.4): 2.4147632
• Log P: 2.7920897
• 摩尔折射率: 110.4396 cm^3
• 极化性: 37.344833 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5