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

• ChemBase编号: 663677
• 分子式: C14H19N7O2S
• 平均质量: 349.41136
• 单一同位素质量: 349.13209388
• SMILES: c12n(nc(c1)CNC(=O)c1c(nns1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1snnc1C)N(C)C
• InChI: InChI=1S/C14H19N7O2S/c1-9-12(24-18-16-9)13(22)15-7-10-6-11-8-20(14(23)19(2)3)4-5-21(11)17-10/h6H,4-5,7-8H2,1-3H3,(H,15,22)
• InChIKey: BMQMLGXPVGMBCT-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-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N,N-dimethyl-2-({[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.346746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83554494
• LogD (pH = 7.4): -0.8359467
• Log P: -0.8355117
• 摩尔折射率: 100.893 cm^3
• 极化性: 32.94795 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.62
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3