1-methyl-1-(thiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 436059
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)Nc1c(C)nn(c1C)C)Cc1ccsc1
• InChI: InChI=1S/C13H18N4OS/c1-9-12(10(2)17(4)15-9)14-13(18)16(3)7-11-5-6-19-8-11/h5-6,8H,7H2,1-4H3,(H,14,18)
• InChIKey: MPHJDRBHDUBOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(thiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-methyl-1-(thiophen-3-ylmethyl)-3-(trimethylpyrazol-4-yl)urea
• 别名: N-methyl-N-(3-thienylmethyl)-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.307071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5877341
• LogD (pH = 7.4): 1.5884091
• Log P: 1.5884694
• 摩尔折射率: 89.7541 cm^3
• 极化性: 28.55307 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3