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

• ChemBase编号: 842683
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• InChI: InChI=1S/C18H24N6O3/c1-5-6-24-11(3)12(10(2)23-24)9-19-17(25)22-15-7-13-14(8-16(15)27-4)21-18(26)20-13/h7-8H,5-6,9H2,1-4H3,(H2,19,22,25)(H2,20,21,26)
• InChIKey: DIQTUGZEGFCBDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.813885
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.476241
• LogD (pH = 7.4): 1.4781337
• Log P: 1.478174
• 摩尔折射率: 117.4242 cm^3
• 极化性: 37.722713 Å^3
• 极化表面积: 109.31 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: 4
• 质子供体: 4
• Log P: 2.36
• LOG S: -3.93
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 6