3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methylurea

• ChemBase编号: 795338
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc2c(oc(=O)cc2C)cc1C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C20H22N4O3/c1-11-8-19(25)27-18-7-12(2)16(9-14(11)18)21-20(26)24(3)10-17-13-5-4-6-15(13)22-23-17/h7-9H,4-6,10H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: YJUNTPUXMJEBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methylurea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4,7-dimethyl-2-oxochromen-6-yl)-3-methylurea
• 别名: N'-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.784268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8294895
• LogD (pH = 7.4): 2.8295991
• Log P: 2.8296008
• 摩尔折射率: 104.8954 cm^3
• 极化性: 38.218082 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3