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

• ChemBase编号: 476015
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(c2cc(NC(=O)NCc3nnc(s3)CC)ccc2)C(=O)CCC1C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C17H21N5O2S/c1-3-14-20-21-15(25-14)10-18-17(24)19-12-5-4-6-13(9-12)22-11(2)7-8-16(22)23/h4-6,9,11H,3,7-8,10H2,1-2H3,(H2,18,19,24)
• InChIKey: PEZOCCHPKQVATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2427255
• LogD (pH = 7.4): 1.2427268
• Log P: 1.2427274
• 摩尔折射率: 98.1258 cm^3
• 极化性: 36.18655 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.6
• LOG S: -3.19
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5