1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-methylurea

• ChemBase编号: 525455
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C17H22N6OS/c1-5-8-23-12(3)16(11(2)19-23)18-17(24)22(4)10-13-6-7-14-15(9-13)21-25-20-14/h6-7,9H,5,8,10H2,1-4H3,(H,18,24)
• InChIKey: ZURFHHDBSXASBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-methylurea
• IUPAC传统名: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-methylurea
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N'-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.3049965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8303022
• LogD (pH = 7.4): 2.830927
• Log P: 2.8309867
• 摩尔折射率: 112.4033 cm^3
• 极化性: 38.025238 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5