3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 747691
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H25N5O3/c23-16(18-9-11-21-10-4-12-25-17(21)24)20-15-7-8-19-22(15)13-14-5-2-1-3-6-14/h1-2,7-8,14H,3-6,9-13H2,(H2,18,20,23)
• InChIKey: ZPEVAIPJGCRVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.333183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1237977
• LogD (pH = 7.4): 1.1238629
• Log P: 1.1238642
• 摩尔折射率: 106.323 cm^3
• 极化性: 35.434086 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6