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

• ChemBase编号: 635039
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1nccs1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1nccs1
• InChI: InChI=1S/C18H25N5OS/c24-18(22-8-1-2-9-22)5-4-15-12-16-13-21(7-3-10-23(16)20-15)14-17-19-6-11-25-17/h6,11-12H,1-5,7-10,13-14H2
• InChIKey: GTJWQIYFAASYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(1,3-thiazol-2-ylmethyl)-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): -0.05292216
• LogD (pH = 7.4): 0.590541
• Log P: 0.6098108
• 摩尔折射率: 110.0674 cm^3
• 极化性: 37.816475 Å^3
• 极化表面积: 54.26 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: 1.42
• LOG S: -3.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5