2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase编号: 851893
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N5OS/c25-19(15-11-13-12-20-8-4-10-24(13)22-15)23-9-3-6-16(23)18-21-14-5-1-2-7-17(14)26-18/h1-2,5,7,11,16,20H,3-4,6,8-10,12H2
• InChIKey: HHFYWRYIQUPZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]carbonyl}-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: 1
• LogD (pH = 5.5): -0.60561836
• LogD (pH = 7.4): 1.1207211
• Log P: 2.0073526
• 摩尔折射率: 111.7797 cm^3
• 极化性: 39.58519 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2