1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 655969
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)N(Cc1ccc2c(c1)nsn2)C)C)C
• InChI: InChI=1S/C17H22N6OS/c1-11(2)9-23-16(7-12(3)19-23)18-17(24)22(4)10-13-5-6-14-15(8-13)21-25-20-14/h5-8,11H,9-10H2,1-4H3,(H,18,24)
• InChIKey: DJMDVAOTOBBHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N'-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.224052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0851529
• LogD (pH = 7.4): 3.085682
• Log P: 3.0856893
• 摩尔折射率: 110.9785 cm^3
• 极化性: 38.103344 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: 2.98
• LOG S: -4.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5