1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase编号: 624779
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(NC(=O)NC(C3CC3)c3nccc(c3)C)c(ccc1nsn2)C
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C18H19N5OS/c1-10-7-8-19-14(9-10)16(12-4-5-12)21-18(24)20-15-11(2)3-6-13-17(15)23-25-22-13/h3,6-9,12,16H,4-5H2,1-2H3,(H2,20,21,24)
• InChIKey: AHFYCUIWZYLIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• IUPAC传统名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.500454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.776657
• LogD (pH = 7.4): 3.8512847
• Log P: 3.8523648
• 摩尔折射率: 98.68 cm^3
• 极化性: 37.823643 Å^3
• 极化表面积: 79.8 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: 2.79
• LOG S: -2.86
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4