5-methoxy-3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole

• ChemBase编号: 398359
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C20H27N5O/c1-24-12-10-21-20(24)9-6-15-5-3-4-11-25(15)14-19-17-13-16(26-2)7-8-18(17)22-23-19/h7-8,10,12-13,15H,3-6,9,11,14H2,1-2H3,(H,22,23)
• InChIKey: GQAUSRPXGIRIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• IUPAC传统名: 5-methoxy-3-({2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• 别名: 5-methoxy-3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}methyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.078319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8536256
• LogD (pH = 7.4): 1.4582572
• Log P: 2.5001578
• 摩尔折射率: 103.6145 cm^3
• 极化性: 40.787643 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.63
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6