1-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 705817
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-23-18-7-3-2-6-17(18)19(22-23)20(25)24-11-8-16(9-12-24)26-14-15-5-4-10-21-13-15/h4-5,10,13,16H,2-3,6-9,11-12,14H2,1H3
• InChIKey: JKAQAWAQUHMRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7091312
• LogD (pH = 7.4): 1.7684579
• Log P: 1.7692833
• 摩尔折射率: 111.9061 cm^3
• 极化性: 37.93367 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.61
• LOG S: -1.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4