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

• ChemBase编号: 621504
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C(Nc1n(C)nc(c1c1ccccc1)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H23N5O3/c1-13-15(14-7-4-3-5-8-14)16(22(2)21-13)20-17(24)19-9-11-23-10-6-12-26-18(23)25/h3-5,7-8H,6,9-12H2,1-2H3,(H2,19,20,24)
• InChIKey: MMTWOXBYCWDPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.182159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1498042
• LogD (pH = 7.4): 1.1500937
• Log P: 1.1500981
• 摩尔折射率: 109.1891 cm^3
• 极化性: 38.01477 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.24
• LOG S: -3.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5