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

• ChemBase编号: 383623
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C17H22N6O3/c1-9-5-10(2)23(22-9)11(3)8-18-16(24)21-14-6-12-13(7-15(14)26-4)20-17(25)19-12/h5-7,11H,8H2,1-4H3,(H2,18,21,24)(H2,19,20,25)
• InChIKey: YJORGTXLHOEOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 3-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-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: 11.826645
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0898778
• LogD (pH = 7.4): 1.0926157
• Log P: 1.0926664
• 摩尔折射率: 112.0468 cm^3
• 极化性: 35.971996 Å^3
• 极化表面积: 109.31 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: 4
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 5