N-[2-(tert-butylsulfanyl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 685022
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCSC(C)(C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCSC(C)(C)C
• InChI: InChI=1S/C15H26N4OS/c1-15(2,3)21-9-6-16-14(20)13-10-12-11-18(4)7-5-8-19(12)17-13/h10H,5-9,11H2,1-4H3,(H,16,20)
• InChIKey: GOOWYQVVLBNCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tert-butylsulfanyl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(tert-butylsulfanyl)ethyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(tert-butylthio)ethyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.054203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38375038
• LogD (pH = 7.4): 0.99438626
• Log P: 1.1461002
• 摩尔折射率: 100.9602 cm^3
• 极化性: 34.01556 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5