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

• ChemBase编号: 554229
• 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)C(C)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)S(=O)(=O)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C16H21N5O3S/c1-12(2)25(23,24)20-7-8-21-14(11-20)9-15(19-21)16(22)18-10-13-5-3-4-6-17-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: JWAYBKHFRHXBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propane-2-sulfonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(propane-2-sulfonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(isopropylsulfonyl)-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): -0.07885696
• LogD (pH = 7.4): -0.061118733
• Log P: -0.060887348
• 摩尔折射率: 104.2364 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.8
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4