2-{[(1,4-dithiepan-6-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 547365
• 分子式: C15H25N5OS2
• 平均质量: 355.5219
• 单一同位素质量: 355.15005245
• SMILES: c12n(nc(c1)CNC1CSCCSC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC1CSCCSC1)N(C)C
• InChI: InChI=1S/C15H25N5OS2/c1-18(2)15(21)19-3-4-20-14(9-19)7-12(17-20)8-16-13-10-22-5-6-23-11-13/h7,13,16H,3-6,8-11H2,1-2H3
• InChIKey: HUINWKCDSOHCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,4-dithiepan-6-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(1,4-dithiepan-6-ylamino)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[(1,4-dithiepan-6-ylamino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2453735
• LogD (pH = 7.4): -0.53214157
• Log P: 0.025110023
• 摩尔折射率: 109.2391 cm^3
• 极化性: 37.77938 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3