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

• ChemBase编号: 550682
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(NC(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)snc1C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Nc1snc(n1)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-11-18-15(25-20-11)19-16(23)21(2)9-12-8-17-22(10-12)13-5-4-6-14(7-13)24-3/h4-8,10H,9H2,1-3H3,(H,18,19,20,23)
• InChIKey: FRWXGAQXMOLVJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.232863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4351342
• LogD (pH = 7.4): 2.4345632
• Log P: 2.4351792
• 摩尔折射率: 97.948 cm^3
• 极化性: 36.10727 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.69
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5