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

• ChemBase编号: 416054
• 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)NC(=O)NCc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H21N7O2/c1-4-7-23-10-18-20-14(23)9-17-15(24)19-11-5-6-12-13(8-11)22(3)16(25)21(12)2/h5-6,8,10H,4,7,9H2,1-3H3,(H2,17,19,24)
• InChIKey: IJQFPKSHKCFFNG-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)-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.35197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18485491
• LogD (pH = 7.4): 0.18497139
• Log P: 0.18497334
• 摩尔折射率: 95.9429 cm^3
• 极化性: 34.492676 Å^3
• 极化表面积: 95.39 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: 1.07
• LOG S: -2.62
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 5