1-(2-methoxyphenyl)-3-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 416912
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H25N5O3S/c1-27-16-6-4-3-5-15(16)21-19(26)22-17-7-10-20-24(17)14-8-11-23(12-9-14)18(25)13-28-2/h3-7,10,14H,8-9,11-13H2,1-2H3,(H2,21,22,26)
• InChIKey: FFISWWIPFYXVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-(2-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-methoxyphenyl)-N'-(1-{1-[(methylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3453475
• LogD (pH = 7.4): 1.3452123
• Log P: 1.3454101
• 摩尔折射率: 122.8752 cm^3
• 极化性: 41.72341 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -5.23
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4