6-methoxy-3-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indazole

• ChemBase编号: 502766
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CCOC)C1CN(Cc2n[nH]c3c2ccc(c3)OC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1n[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C19H25N5O3/c1-25-9-7-18-20-19(27-23-18)13-4-3-8-24(11-13)12-17-15-6-5-14(26-2)10-16(15)21-22-17/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: DTLKITWZAAUFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indazole
• IUPAC传统名: 6-methoxy-3-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indazole
• 别名: 6-methoxy-3-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}methyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.373612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.098820575
• LogD (pH = 7.4): 1.6261607
• Log P: 2.1362798
• 摩尔折射率: 103.033 cm^3
• 极化性: 39.7661 Å^3
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.1
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 7