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

• ChemBase编号: 430306
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C20H27N5O3S/c1-28-17-6-4-3-5-16(17)22-20(27)23-18-7-11-21-25(18)15-8-12-24(13-9-15)19(26)10-14-29-2/h3-7,11,15H,8-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: PKKGZEVVNWIXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-(2-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-methoxyphenyl)-N'-(1-{1-[3-(methylthio)propanoyl]-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): 1.789916
• LogD (pH = 7.4): 1.7897811
• Log P: 1.7899787
• 摩尔折射率: 127.4762 cm^3
• 极化性: 43.556004 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -5.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5