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

• ChemBase编号: 571865
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-26-15-6-7-17-16(13-15)18(22-21-17)19(25)24-11-3-2-5-14(24)8-12-23-10-4-9-20-23/h4,6-7,9-10,13-14H,2-3,5,8,11-12H2,1H3,(H,21,22)
• InChIKey: AECBCQYLDMDIGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0220113
• LogD (pH = 7.4): 2.021726
• Log P: 2.0221531
• 摩尔折射率: 110.7061 cm^3
• 极化性: 38.564625 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: 0.96
• LOG S: -2.6
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5