1-(2,1,3-benzothiadiazol-4-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 707595
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12c(NC(=O)N(CCc3c([nH]nc3C)C)C)cccc2nsn1
• Canonical SMILES: CN(C(=O)Nc1cccc2c1nsn2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H18N6OS/c1-9-11(10(2)18-17-9)7-8-21(3)15(22)16-12-5-4-6-13-14(12)20-23-19-13/h4-6H,7-8H2,1-3H3,(H,16,22)(H,17,18)
• InChIKey: KFKAUIXBSRHYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1132483
• LogD (pH = 7.4): 2.116562
• Log P: 2.1166415
• 摩尔折射率: 92.6697 cm^3
• 极化性: 34.43165 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4