1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 314268
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCc1n[nH]c3c1CCC3)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCc1n[nH]c3c1CCC3)n(c(=O)n2C)C
• InChI: InChI=1S/C18H22N6O3/c1-23-14-7-12(16(27-3)8-15(14)24(2)18(23)26)20-17(25)19-9-13-10-5-4-6-11(10)21-22-13/h7-8H,4-6,9H2,1-3H3,(H,21,22)(H2,19,20,25)
• InChIKey: INNIYHBHCAJGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.853193
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0873735
• LogD (pH = 7.4): 1.08747
• Log P: 1.087486
• 摩尔折射率: 101.8167 cm^3
• 极化性: 37.085964 Å^3
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 105.97 Å^2
• 可自由旋转的化学键: 4