1-methyl-N-(2-phenylethyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 824009
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1)CC2)C)N1CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-25-20-11-10-18(23-13-12-17-8-4-2-5-9-17)16-19(20)21(24-25)22(27)26-14-6-3-7-15-26/h2,4-5,8-9,18,23H,3,6-7,10-16H2,1H3
• InChIKey: PDBUAAFBSPQQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-(2-phenylethyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-(2-phenylethyl)-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): -0.10626746
• LogD (pH = 7.4): 0.7098701
• Log P: 3.103777
• 摩尔折射率: 120.5861 cm^3
• 极化性: 41.426155 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5