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

• ChemBase编号: 507076
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncs1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1scnc1C)N(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-10-13(24-9-17-10)14(22)16-7-11-6-12-8-20(15(23)19(2)3)4-5-21(12)18-11/h6,9H,4-5,7-8H2,1-3H3,(H,16,22)
• InChIKey: FWSPDXDYQMHPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N,N-dimethyl-2-({[(4-methyl-1,3-thiazol-5-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76549876
• LogD (pH = 7.4): -0.7654576
• Log P: -0.7654565
• 摩尔折射率: 101.8034 cm^3
• 极化性: 33.739487 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.32
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3