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

• ChemBase编号: 512286
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C20H29N5OS/c1-15-6-4-5-7-18(15)22-20(26)23-19-8-11-21-25(19)17-9-12-24(13-10-17)16(2)14-27-3/h4-8,11,16-17H,9-10,12-14H2,1-3H3,(H2,22,23,26)
• InChIKey: VAIBFZIGSMBNIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10801664
• LogD (pH = 7.4): 1.6149113
• Log P: 3.3849778
• 摩尔折射率: 126.2465 cm^3
• 极化性: 43.010258 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.72
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5