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

• ChemBase编号: 816375
• 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)N(CC(=C)C)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)CC(=C)C
• InChI: InChI=1S/C20H32N4O/c1-5-23(14-15(2)3)16-9-10-18-17(13-16)19(21-22(18)4)20(25)24-11-7-6-8-12-24/h16H,2,5-14H2,1,3-4H3
• InChIKey: DILFFLHYWCKSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-ethyl-1-methyl-N-(2-methyl-2-propen-1-yl)-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: 0
• LogD (pH = 5.5): -0.43682382
• LogD (pH = 7.4): 1.1142519
• Log P: 2.8051097
• 摩尔折射率: 114.7065 cm^3
• 极化性: 39.031948 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4