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

• ChemBase编号: 584769
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-21-9-12-24(14)11-8-15-5-3-4-10-25(15)20(26)19-17-13-16(27-2)6-7-18(17)22-23-19/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: OVHIRUWGPJTOJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8096881
• LogD (pH = 7.4): 1.5771941
• Log P: 1.8225638
• 摩尔折射率: 104.0949 cm^3
• 极化性: 40.334267 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.44
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5