3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 657480
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H21N7O3/c1-9-18-10(2)23(22-9)6-4-5-17-15(24)21-13-7-11-12(8-14(13)26-3)20-16(25)19-11/h7-8H,4-6H2,1-3H3,(H2,17,21,24)(H2,19,20,25)
• InChIKey: SCFZDYNYDKLDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.833322
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.73254573
• LogD (pH = 7.4): 0.7334751
• Log P: 0.7335026
• 摩尔折射率: 110.9914 cm^3
• 极化性: 35.133163 Å^3
• 极化表面积: 122.2 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: 4
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 129.72 Å^2
• 可自由旋转的化学键: 6