3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase编号: 744972
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Nc1nnn(c1)C(C)C)C
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H21N7O2/c1-10(2)23-9-14(19-20-23)18-15(24)17-8-11-5-6-12-13(7-11)22(4)16(25)21(12)3/h5-7,9-10H,8H2,1-4H3,(H2,17,18,24)
• InChIKey: VSKGIVAHPBWXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC传统名: 3-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-(1-isopropyl-1,2,3-triazol-4-yl)urea
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.913813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5025451
• LogD (pH = 7.4): 1.5024205
• Log P: 1.5025469
• 摩尔折射率: 106.0169 cm^3
• 极化性: 34.493763 Å^3
• 极化表面积: 95.39 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: 0.4
• LOG S: -2.04
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 4