3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-methylurea

• ChemBase编号: 443034
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc2N(C(=O)COc2cc1)CC)C
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H23N5O3/c1-3-24-16-9-12(7-8-17(16)27-11-18(24)25)20-19(26)23(2)10-15-13-5-4-6-14(13)21-22-15/h7-9H,3-6,10-11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: WPRDGZDKGRAVSN-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-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-methylurea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-methylurea
• 别名: N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.665642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2088017
• LogD (pH = 7.4): 1.2089115
• Log P: 1.2089131
• 摩尔折射率: 102.7132 cm^3
• 极化性: 37.777313 Å^3
• 极化表面积: 90.56 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: 1.79
• LOG S: -3.42
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4