2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol

• ChemBase编号: 554795
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncccc1O)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ncccc1O)N1CCCC1
• InChI: InChI=1S/C18H21N5O3/c24-15-5-3-6-19-16(15)18(26)22-9-4-10-23-13(12-22)11-14(20-23)17(25)21-7-1-2-8-21/h3,5-6,11,24H,1-2,4,7-10,12H2
• InChIKey: RDQRSNCVSLTMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol
• 别名: 2-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5179677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8321582
• LogD (pH = 7.4): 0.5975146
• Log P: 0.83626014
• 摩尔折射率: 106.7125 cm^3
• 极化性: 35.467648 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.09
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2