3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-indazol-6-yl)-3-methylurea

• ChemBase编号: 665678
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1cc2[nH]ncc2cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H20N6O2/c1-23(10-15-20-16(25-22-15)11-4-2-3-5-11)17(24)19-13-7-6-12-9-18-21-14(12)8-13/h6-9,11H,2-5,10H2,1H3,(H,18,21)(H,19,24)
• InChIKey: DINOLXGRLZXOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-indazol-6-yl)-3-methylurea
• IUPAC传统名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-indazol-6-yl)-3-methylurea
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N'-1H-indazol-6-yl-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.823548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6867495
• LogD (pH = 7.4): 2.6867545
• Log P: 2.6867707
• 摩尔折射率: 95.1875 cm^3
• 极化性: 35.60965 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4