1-ethyl-N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 724119
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(C)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-3-27-21-12-11-19(24-16-18-10-6-5-9-17(18)2)15-20(21)22(25-27)23(28)26-13-7-4-8-14-26/h5-6,9-10,19,24H,3-4,7-8,11-16H2,1-2H3
• InChIKey: VWEOTIHWFOMANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-methylbenzyl)-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): 0.5111071
• LogD (pH = 7.4): 1.599165
• Log P: 3.6853452
• 摩尔折射率: 125.6209 cm^3
• 极化性: 43.266117 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: 2.84
• LOG S: -5.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4