3-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-methoxy-N-methylbenzamide

• ChemBase编号: 676440
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2cc(C(=O)NC)ccc2OC)c1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C)OC
• InChI: InChI=1S/C19H22N6O3/c1-12-7-17(24(3)23-12)22-18(26)11-25-10-14(9-21-25)15-8-13(19(27)20-2)5-6-16(15)28-4/h5-10H,11H2,1-4H3,(H,20,27)(H,22,26)
• InChIKey: RAULGTSHOVIYOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.063232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52506834
• LogD (pH = 7.4): 0.52577287
• Log P: 0.52578276
• 摩尔折射率: 127.646 cm^3
• 极化性: 40.099594 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.55
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6