5-(propane-1-sulfonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 372044
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NCc2ncccc2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H21N5O3S/c1-2-9-25(23,24)20-7-8-21-14(12-20)10-15(19-21)16(22)18-11-13-5-3-4-6-17-13/h3-6,10H,2,7-9,11-12H2,1H3,(H,18,22)
• InChIKey: DZHZNRBYZPDZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propane-1-sulfonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(propane-1-sulfonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(propylsulfonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.898518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12509881
• LogD (pH = 7.4): -0.10736058
• Log P: -0.107129194
• 摩尔折射率: 104.2178 cm^3
• 极化性: 36.216667 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.99
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5