2-[(2,3-dihydro-1-benzothiophen-2-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 837266
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12n(nc(c1)CNC(=O)C1Sc3c(C1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-22(2)19(26)23-7-8-24-15(12-23)10-14(21-24)11-20-18(25)17-9-13-5-3-4-6-16(13)27-17/h3-6,10,17H,7-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: XCPOVVORPKFIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1-benzothiophen-2-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(2,3-dihydro-1-benzothiophen-2-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2,3-dihydro-1-benzothien-2-ylcarbonyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.511247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70104194
• LogD (pH = 7.4): 0.70106894
• Log P: 0.7010696
• 摩尔折射率: 117.0092 cm^3
• 极化性: 40.29892 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: 0.44
• LOG S: -2.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3