1-[(1-hydroxycyclohexyl)methyl]-3-(1H-indazol-5-yl)urea

• ChemBase编号: 681231
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1[nH]c2c(cc(NC(=O)NCC3(O)CCCCC3)cc2)c1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cn[nH]2)NCC1(O)CCCCC1
• InChI: InChI=1S/C15H20N4O2/c20-14(16-10-15(21)6-2-1-3-7-15)18-12-4-5-13-11(8-12)9-17-19-13/h4-5,8-9,21H,1-3,6-7,10H2,(H,17,19)(H2,16,18,20)
• InChIKey: NWGJVAGXHIGYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-(1H-indazol-5-yl)urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-(1H-indazol-5-yl)urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-1H-indazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.124725
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.457064
• LogD (pH = 7.4): 1.4570776
• Log P: 1.4570858
• 摩尔折射率: 81.7056 cm^3
• 极化性: 31.590347 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.78
• LOG S: -2.82
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3