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

• ChemBase编号: 527645
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC)C
• InChI: InChI=1S/C20H29N5O2S/c1-15(14-28-3)24-12-9-16(10-13-24)25-19(8-11-21-25)23-20(26)22-17-6-4-5-7-18(17)27-2/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H2,22,23,26)
• InChIKey: QXAXZXFPJIVYHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.733279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56298923
• LogD (pH = 7.4): 0.94385844
• Log P: 2.5826774
• 摩尔折射率: 127.6685 cm^3
• 极化性: 43.7685 Å^3
• 极化表面积: 71.42 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: 2.62
• LOG S: -5.21
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5