N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 845134
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(CCc1cc2n(n1)CCCNC2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H25N5OS/c24-17(20-9-7-18-21-15-3-1-4-16(15)25-18)6-5-13-11-14-12-19-8-2-10-23(14)22-13/h11,19H,1-10,12H2,(H,20,24)
• InChIKey: UZXXVFWTGRJDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.371211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.048289
• LogD (pH = 7.4): -0.42607713
• Log P: 0.848343
• 摩尔折射率: 109.4299 cm^3
• 极化性: 37.65569 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.56
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6