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

• ChemBase编号: 793583
• 分子式: C15H18ClN5O2S
• 平均质量: 367.85372
• 单一同位素质量: 367.08697352
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)Cl)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc(s1)Cl)N(C)C
• InChI: InChI=1S/C15H18ClN5O2S/c1-19(2)15(23)20-5-6-21-11(9-20)7-10(18-21)8-17-14(22)12-3-4-13(16)24-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,22)
• InChIKey: BWNXPNXBUWIYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chlorothiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(5-chlorothiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(5-chloro-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: 13.447853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9948355
• LogD (pH = 7.4): 0.99486244
• Log P: 0.99486315
• 摩尔折射率: 103.074 cm^3
• 极化性: 34.812527 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3