N,N-dimethyl-2-{[(5-propylthiophen-3-yl)formamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 612591
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)CCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCc1scc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-5-16-8-13(12-26-16)17(24)19-10-14-9-15-11-22(18(25)21(2)3)6-7-23(15)20-14/h8-9,12H,4-7,10-11H2,1-3H3,(H,19,24)
• InChIKey: UFJBMZDFGCEAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.914152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6273535
• LogD (pH = 7.4): 1.6273808
• Log P: 1.6273812
• 摩尔折射率: 113.5065 cm^3
• 极化性: 38.227768 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.43
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5