methyl 5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 674297
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H21N5O3S/c1-25-17(24)13-8-12-10-21(6-7-22(12)19-13)16(23)14-9-18-15(26-14)11-20-4-2-3-5-20/h8-9H,2-7,10-11H2,1H3
• InChIKey: VRRVMKVTQGSIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47840688
• LogD (pH = 7.4): 0.52007157
• Log P: 0.57296777
• 摩尔折射率: 108.4108 cm^3
• 极化性: 36.702374 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.53
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5