1-butyl-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 443188
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1c(OC)nn(c1C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C17H26N4O2S/c1-6-7-10-21(11-14-9-8-12(2)24-14)17(22)18-15-13(3)20(4)19-16(15)23-5/h8-9H,6-7,10-11H2,1-5H3,(H,18,22)
• InChIKey: WDKHTGOILJGOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-butyl-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-butyl-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.32422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9960709
• LogD (pH = 7.4): 3.9955935
• Log P: 3.9960847
• 摩尔折射率: 110.6533 cm^3
• 极化性: 36.59801 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7