N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 343390
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1Cc2n(nc(c2)C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H21N5O3S/c23-8-5-18-15(24)13-9-11-10-21(6-7-22(11)20-13)17(25)16-19-12-3-1-2-4-14(12)26-16/h9,23H,1-8,10H2,(H,18,24)
• InChIKey: JUPSMUIDUFKKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4370576
• LogD (pH = 7.4): 0.4370594
• Log P: 0.43705952
• 摩尔折射率: 107.9318 cm^3
• 极化性: 35.929558 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 0.15
• LOG S: -3.38
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4