3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-methyl-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 458390
• 分子式: C17H21F3N4OS
• 平均质量: 386.4350496
• 单一同位素质量: 386.13881697
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)SC(F)(F)F)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21F3N4OS/c1-11-15(12(2)23-22-11)5-4-10-24(3)16(25)21-13-6-8-14(9-7-13)26-17(18,19)20/h6-9H,4-5,10H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: VGKXVQVZRRROSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-methyl-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-methyl-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.072359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3828626
• LogD (pH = 7.4): 4.386263
• Log P: 4.3863072
• 摩尔折射率: 99.7738 cm^3
• 极化性: 35.9635 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7