N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 566352
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H32N4O/c1-2-28-22-11-10-19(25-20-14-17-8-4-5-9-18(17)15-20)16-21(22)23(26-28)24(29)27-12-6-3-7-13-27/h4-5,8-9,19-20,25H,2-3,6-7,10-16H2,1H3
• InChIKey: UQKBNRNBNYXRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35195982
• LogD (pH = 7.4): 1.1871147
• Log P: 3.5602405
• 摩尔折射率: 128.3145 cm^3
• 极化性: 44.30088 Å^3
• 极化表面积: 50.16 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: 2.2
• LOG S: -5.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3