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

• ChemBase编号: 416705
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H25N5OS/c1-3-15-16(24-12(2)20-15)11-19-17(23)6-5-13-9-14-10-18-7-4-8-22(14)21-13/h9,18H,3-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: CDIYYWOGVAMQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-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: 15.217814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2856696
• LogD (pH = 7.4): -0.66289425
• Log P: 0.61153305
• 摩尔折射率: 106.4512 cm^3
• 极化性: 36.538216 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: 0.22
• LOG S: -3.23
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6