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

• ChemBase编号: 554766
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NCCCN2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnn(n1)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C16H21N7O2/c1-22-20-15(19-21-22)12-5-7-13(8-6-12)18-16(25)17-9-3-11-23-10-2-4-14(23)24/h5-8H,2-4,9-11H2,1H3,(H2,17,18,25)
• InChIKey: ZSXZHJJWPXJWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.881914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0514606
• LogD (pH = 7.4): 1.0514593
• Log P: 1.0514607
• 摩尔折射率: 117.1236 cm^3
• 极化性: 35.008583 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: 0.63
• LOG S: -2.24
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6