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

• ChemBase编号: 730661
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c12n(nc(c1)CNC(=O)CCSCC)CCCN(C2)CC(C)C
• Canonical SMILES: CCSCCC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C17H30N4OS/c1-4-23-9-6-17(22)18-11-15-10-16-13-20(12-14(2)3)7-5-8-21(16)19-15/h10,14H,4-9,11-13H2,1-3H3,(H,18,22)
• InChIKey: KEEXVINTNMNFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(ethylsulfanyl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• 别名: 3-(ethylthio)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.643622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.132319
• LogD (pH = 7.4): 0.6210799
• Log P: 1.732502
• 摩尔折射率: 109.2962 cm^3
• 极化性: 37.897892 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8