1-(3-methylcinnolin-5-yl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea

• ChemBase编号: 424002
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(c(snn1)CNC(=O)Nc1c2c(nnc(c2)C)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H18N6OS/c1-9(2)15-14(24-22-21-15)8-17-16(23)18-12-5-4-6-13-11(12)7-10(3)19-20-13/h4-7,9H,8H2,1-3H3,(H2,17,18,23)
• InChIKey: LWQPVXYGAXJJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.642573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2279868
• LogD (pH = 7.4): 2.230845
• Log P: 2.230884
• 摩尔折射率: 95.3581 cm^3
• 极化性: 35.809532 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4