4-chloro-3-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 543768
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1Cl)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1Cl)C(=O)NC)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H22ClN5O2/c1-4-22(10-12-9-20-23(5-2)11-12)17(25)21-15-8-13(16(24)19-3)6-7-14(15)18/h6-9,11H,4-5,10H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: UJLRUYXCIWBSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 4-chloro-3-({ethyl[(1-ethylpyrazol-4-yl)methyl]carbamoyl}amino)-N-methylbenzamide
• 别名: 4-chloro-3-[({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.889788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8689973
• LogD (pH = 7.4): 1.8690586
• Log P: 1.8690729
• 摩尔折射率: 111.1842 cm^3
• 极化性: 36.63996 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.06
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6