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

• ChemBase编号: 697077
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(CC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-3-25-19-8-7-17(23-13-9-16(2)10-14-23)15-18(19)20(22-25)21(26)24-11-5-4-6-12-24/h16-17H,3-15H2,1-2H3
• InChIKey: SWGDNSPSKVWYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-5-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-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): -0.15126215
• LogD (pH = 7.4): 1.5051963
• Log P: 2.9678838
• 摩尔折射率: 117.9524 cm^3
• 极化性: 40.38602 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2