4-methyl-3-[({2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 652977
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: c1(nn(c(c1)C)CCNC(=O)Nc1cc(C(=O)N)ccc1C)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)N)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c1-9-3-4-11(14(20)25)8-12(9)22-15(26)21-5-6-24-10(2)7-13(23-24)16(17,18)19/h3-4,7-8H,5-6H2,1-2H3,(H2,20,25)(H2,21,22,26)
• InChIKey: NTVHGYLSKUYJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[({2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 4-methyl-3-[({2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}carbamoyl)amino]benzamide
• 别名: 4-methyl-3-{[({2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.34954
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1579852
• LogD (pH = 7.4): 2.157989
• Log P: 2.1579895
• 摩尔折射率: 102.3578 cm^3
• 极化性: 32.219486 Å^3
• 极化表面积: 102.04 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: 3
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6