5-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indazole

• ChemBase编号: 677740
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-14-6-7-18-17(10-14)19(23-22-18)20(25)24-9-3-5-16(12-24)26-13-15-4-2-8-21-11-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,22,23)
• InChIKey: WZMYUCCQWRQSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 5-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indazole
• 别名: 5-methyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.386761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3588073
• LogD (pH = 7.4): 2.4176996
• Log P: 2.4189615
• 摩尔折射率: 100.3245 cm^3
• 极化性: 38.951008 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4