3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 767234
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1nc(c(s1)CNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCc1snnc1C
• InChI: InChI=1S/C16H19N5O2S/c1-10-3-8-15(22)21(10)13-6-4-12(5-7-13)18-16(23)17-9-14-11(2)19-20-24-14/h4-7,10H,3,8-9H2,1-2H3,(H2,17,18,23)
• InChIKey: YBUDBWUHOUJNGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4234606
• LogD (pH = 7.4): 1.4234612
• Log P: 1.4234614
• 摩尔折射率: 93.0736 cm^3
• 极化性: 34.365833 Å^3
• 极化表面积: 87.22 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: 1.61
• LOG S: -3.09
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4