1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 857065
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H19N5OS/c1-10-15(11(2)21(4)19-10)18-16(22)20(3)9-14-17-12-7-5-6-8-13(12)23-14/h5-8H,9H2,1-4H3,(H,18,22)
• InChIKey: PPMOVOMGAKTRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(trimethylpyrazol-4-yl)urea
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.29852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.020634
• LogD (pH = 7.4): 2.0213578
• Log P: 2.0214198
• 摩尔折射率: 103.046 cm^3
• 极化性: 35.170677 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3