N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 535172
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6OS/c23-16(14-10-18-15(24-14)11-21-4-1-2-5-21)19-8-12-7-13-9-17-3-6-22(13)20-12/h7,10,17H,1-6,8-9,11H2,(H,19,23)
• InChIKey: FJNGQZAXCBSVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-(pyrrolidin-1-ylmethyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.289147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3527296
• LogD (pH = 7.4): -0.68050617
• Log P: -0.20021486
• 摩尔折射率: 104.5866 cm^3
• 极化性: 35.482227 Å^3
• 极化表面积: 75.08 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: 2
• Log P: -0.39
• LOG S: -2.7
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5