1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(1-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 495991
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)Nc1ccnn1c1ccccc1)C
• InChI: InChI=1S/C18H25N5O2/c1-22(2)18(9-12-25-13-10-18)14-19-17(24)21-16-8-11-20-23(16)15-6-4-3-5-7-15/h3-8,11H,9-10,12-14H2,1-2H3,(H2,19,21,24)
• InChIKey: ULGMWLIKCHRXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(1-phenyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-phenylpyrazol-3-yl)urea
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N'-(1-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.015875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0702033
• LogD (pH = 7.4): -0.52850837
• Log P: 1.1797955
• 摩尔折射率: 98.4936 cm^3
• 极化性: 37.801586 Å^3
• 极化表面积: 71.42 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: 1.97
• LOG S: -3.39
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5