2-{[(5-acetylthiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 692182
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)C(=O)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc(s1)C(=O)C)N(C)C
• InChI: InChI=1S/C17H21N5O3S/c1-11(23)14-4-5-15(26-14)16(24)18-9-12-8-13-10-21(17(25)20(2)3)6-7-22(13)19-12/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,24)
• InChIKey: PDFVXPZPILYCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-acetylthiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(5-acetylthiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(5-acetyl-2-thienyl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.104152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08511819
• LogD (pH = 7.4): -0.08509167
• Log P: -0.08509056
• 摩尔折射率: 109.2962 cm^3
• 极化性: 36.60157 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.19
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4