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

• ChemBase编号: 414143
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1n(c2c(c1)cc(NC(=O)NCC1(N3CCOCC3)CCCCC1)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cnn2C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-24-18-6-5-17(13-16(18)14-22-24)23-19(26)21-15-20(7-3-2-4-8-20)25-9-11-27-12-10-25/h5-6,13-14H,2-4,7-12,15H2,1H3,(H2,21,23,26)
• InChIKey: JRUJKORBPAILBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.299103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18602292
• LogD (pH = 7.4): 1.7751288
• Log P: 2.071008
• 摩尔折射率: 117.7229 cm^3
• 极化性: 41.589485 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4