3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase编号: 659458
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1ccc(SC)cc1)C)C)c1ncccc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C19H21N5OS/c1-13(22-19(25)23-15-7-9-16(26-3)10-8-15)17-12-21-24(14(17)2)18-6-4-5-11-20-18/h4-13H,1-3H3,(H2,22,23,25)
• InChIKey: BKRGOSXOOAGFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.579261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.53239
• LogD (pH = 7.4): 3.532515
• Log P: 3.532517
• 摩尔折射率: 107.9527 cm^3
• 极化性: 39.930267 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -5.88
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4