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

• ChemBase编号: 654983
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCc1n[nH]c2c1CCC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)o2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H17N5O3/c1-21-13-7-9(5-6-14(13)24-16(21)23)18-15(22)17-8-12-10-3-2-4-11(10)19-20-12/h5-7H,2-4,8H2,1H3,(H,19,20)(H2,17,18,22)
• InChIKey: FFTCURVZGQVWQW-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-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
• 别名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.5249405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2053294
• LogD (pH = 7.4): 1.20544
• Log P: 1.2054418
• 摩尔折射率: 88.507 cm^3
• 极化性: 32.275925 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.42
• LOG S: -2.8
• 极化表面积: 104.95 Å^2
• 可自由旋转的化学键: 3