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

• ChemBase编号: 487342
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C22H27N5O2S/c1-16-7-8-18(30-16)15-26-13-10-17(11-14-26)27-21(9-12-23-27)25-22(28)24-19-5-3-4-6-20(19)29-2/h3-9,12,17H,10-11,13-15H2,1-2H3,(H2,24,25,28)
• InChIKey: BGZACJYBYUSJQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.72671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68426216
• LogD (pH = 7.4): 2.3499594
• Log P: 3.6886702
• 摩尔折射率: 132.6826 cm^3
• 极化性: 45.19545 Å^3
• 极化表面积: 71.42 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: 3.54
• LOG S: -5.98
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5