5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 384753
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(sc2c(c1)cc(NC(=O)N(Cc1c(nn(c1)C)C)C)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)Nc1ccc2c(c1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-14(11-24(5)21-12)10-23(4)19(26)20-15-6-7-16-13(8-15)9-17(27-16)18(25)22(2)3/h6-9,11H,10H2,1-5H3,(H,20,26)
• InChIKey: XCVCHZDFOSAHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• 别名: 5-({[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]carbonyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.205747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9142175
• LogD (pH = 7.4): 1.9149132
• Log P: 1.9149227
• 摩尔折射率: 119.4946 cm^3
• 极化性: 40.812717 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.24
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4