3-[2-(N-methylmethanesulfonamido)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 619812
• 分子式: C12H17N7O3S
• 平均质量: 339.37348
• 单一同位素质量: 339.11135844
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(n2nnnc2)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H17N7O3S/c1-18(23(2,21)22)7-6-13-12(20)15-10-4-3-5-11(8-10)19-9-14-16-17-19/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,20)
• InChIKey: IWQBQWJIDDJDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-methyl-N-{2-[({[3-(1H-tetrazol-1-yl)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.301762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1209114
• LogD (pH = 7.4): -1.1209118
• Log P: -1.1209112
• 摩尔折射率: 87.3206 cm^3
• 极化性: 32.62984 Å^3
• 极化表面积: 122.11 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.9
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 5