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

• ChemBase编号: 753515
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(Nc1ccc(c2[nH]ncc2)cc1)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccn[nH]1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c27-20(24-18-6-4-17(5-7-18)19-8-11-23-25-19)22-16-21(9-2-1-3-10-21)26-12-14-28-15-13-26/h4-8,11H,1-3,9-10,12-16H2,(H,23,25)(H2,22,24,27)
• InChIKey: BJQOXXCETSBGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-[4-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-[4-(2H-pyrazol-3-yl)phenyl]urea
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-N'-[4-(1H-pyrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.074947
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.60324496
• LogD (pH = 7.4): 2.196032
• Log P: 2.4956806
• 摩尔折射率: 111.1929 cm^3
• 极化性: 43.267365 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 2.88
• LOG S: -4.46
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5