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

• ChemBase编号: 587944
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(c(cc(NC(=O)N(CCCc2cn(nc2)C)C)cc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-4-20-17(25)15-8-7-14(10-16(15)19)22-18(26)23(2)9-5-6-13-11-21-24(3)12-13/h7-8,10-12H,4-6,9H2,1-3H3,(H,20,25)(H,22,26)
• InChIKey: FBJRNSNFXFJHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-4-({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-N-ethyl-4-({methyl[3-(1-methylpyrazol-4-yl)propyl]carbamoyl}amino)benzamide
• 别名: 2-chloro-N-ethyl-4-[({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.595783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.245391
• LogD (pH = 7.4): 2.2454908
• Log P: 2.2454948
• 摩尔折射率: 115.7916 cm^3
• 极化性: 38.475964 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7