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

• ChemBase编号: 477688
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(Nc1c(c(C(=O)NCC)ccc1)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-20-18(25)16-9-6-10-17(14(16)2)22-19(26)23(3)11-7-8-15-12-21-24(4)13-15/h6,9-10,12-13H,5,7-8,11H2,1-4H3,(H,20,25)(H,22,26)
• InChIKey: APVICJYIMBAWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1547673
• LogD (pH = 7.4): 2.1548698
• Log P: 2.1548715
• 摩尔折射率: 116.028 cm^3
• 极化性: 38.319702 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: 1.54
• LOG S: -3.12
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7