2-(1H-pyrrol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

• ChemBase编号: 577896
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1cccc1)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(C(n1cccc1)C)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25N5O2/c1-15(21-7-2-3-8-21)18(25)23-11-6-12-24-16(14-23)13-17(20-24)19(26)22-9-4-5-10-22/h2-3,7-8,13,15H,4-6,9-12,14H2,1H3
• InChIKey: HGGFVRVIQSXDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrrol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• IUPAC传统名: 2-(pyrrol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-5-[2-(1H-pyrrol-1-yl)propanoyl]-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): 1.0143715
• LogD (pH = 7.4): 1.0143723
• Log P: 1.0143723
• 摩尔折射率: 110.2383 cm^3
• 极化性: 37.30799 Å^3
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.17
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 3