3-cyclopropyl-1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 853385
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc2C(=O)CC(Oc2cc1)(CC)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-4-21(2)10-18(26)17-9-15(5-8-19(17)28-21)23-20(27)25(16-6-7-16)13-14-11-22-24(3)12-14/h5,8-9,11-12,16H,4,6-7,10,13H2,1-3H3,(H,23,27)
• InChIKey: OFNXURJGLFWTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.598865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5005722
• LogD (pH = 7.4): 2.5006514
• Log P: 2.5006526
• 摩尔折射率: 118.7056 cm^3
• 极化性: 40.365517 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5