3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 729755
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc2C(=O)OCc2cc1)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)C(=O)OC2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H22N4O3/c1-23(10-17-14-5-3-2-4-6-16(14)21-22-17)19(25)20-13-8-7-12-11-26-18(24)15(12)9-13/h7-9H,2-6,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: FWWLWDHECASNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.9648695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6504006
• LogD (pH = 7.4): 2.65051
• Log P: 2.6505127
• 摩尔折射率: 99.8635 cm^3
• 极化性: 36.620934 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: 2.2
• LOG S: -3.66
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3