3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[2-(pyridin-4-yl)ethyl]urea

• ChemBase编号: 399343
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(n(c2c1cc(NC(=O)NCCc1ccncc1)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NCCc1ccncc1
• InChI: InChI=1S/C19H23N5O/c1-3-18-23-16-13-15(5-6-17(16)24(18)4-2)22-19(25)21-12-9-14-7-10-20-11-8-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H2,21,22,25)
• InChIKey: HKVGENZBDBQMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[2-(pyridin-4-yl)ethyl]urea
• IUPAC传统名: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-[2-(pyridin-4-yl)ethyl]urea
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-N'-(2-pyridin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.030891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9064872
• LogD (pH = 7.4): 2.569233
• Log P: 2.5868914
• 摩尔折射率: 99.3285 cm^3
• 极化性: 38.40639 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.62
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6