3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea

• ChemBase编号: 389566
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCN1N=C(CCC1=O)c1ccccc1)C)C
• InChI: InChI=1S/C19H24N6O3/c1-13-17(18(28-3)23-24(13)2)21-19(27)20-11-12-25-16(26)10-9-15(22-25)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H2,20,21,27)
• InChIKey: LRMTVFZRCRZTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea
• IUPAC传统名: 3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]urea
• 别名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N'-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.410079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2197348
• LogD (pH = 7.4): 1.2193562
• Log P: 1.2197595
• 摩尔折射率: 117.8853 cm^3
• 极化性: 39.24411 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.35
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6