3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 410995
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N7O2S/c1-21-15(18-19-20-21)25-10-8-16-14(24)17-11-4-6-12(7-5-11)22-9-2-3-13(22)23/h4-7H,2-3,8-10H2,1H3,(H2,16,17,24)
• InChIKey: AIKMDKWGHROAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.7174835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6638346
• LogD (pH = 7.4): 0.6638344
• Log P: 0.6638346
• 摩尔折射率: 109.3696 cm^3
• 极化性: 35.600445 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.39
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6