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

• ChemBase编号: 619648
• 分子式: C20H20N6O2S
• 平均质量: 408.4768
• 单一同位素质量: 408.13684491
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2sc(C(=O)N(C)C)cc2)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C20H20N6O2S/c1-24(2)20(28)17-9-8-16(29-17)13-10-21-26(11-13)12-18(27)22-19-14-6-4-5-7-15(14)25(3)23-19/h4-11H,12H2,1-3H3,(H,22,23,27)
• InChIKey: UYCNWHSUVMZSFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2093549
• LogD (pH = 7.4): 2.2093143
• Log P: 2.2093918
• 摩尔折射率: 135.5499 cm^3
• 极化性: 43.830544 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.46
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5