1-methyl-5-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 640934
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-15-8-12-23(13-9-15)16-6-7-18-17(14-16)19(21-22(18)2)20(25)24-10-4-3-5-11-24/h15-16H,3-14H2,1-2H3
• InChIKey: ZJNUTLAVQQMHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-(4-methyl-1-piperidinyl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5093216
• LogD (pH = 7.4): 1.146339
• Log P: 2.6110759
• 摩尔折射率: 113.2038 cm^3
• 极化性: 38.54502 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2