3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase编号: 717074
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc(c2ocnc2)ccc1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)c1ocnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O2/c1-25(12-18-16-8-3-2-4-9-17(16)23-24-18)20(26)22-15-7-5-6-14(10-15)19-11-21-13-27-19/h5-7,10-11,13H,2-4,8-9,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PRDHJFSPHLBGJP-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-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.146945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6048086
• LogD (pH = 7.4): 2.604924
• Log P: 2.604926
• 摩尔折射率: 105.0067 cm^3
• 极化性: 39.837395 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4