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

• ChemBase编号: 641873
• 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)N(CC(=C)C)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)CC(=C)C
• InChI: InChI=1S/C21H34N4O/c1-5-23(15-16(3)4)17-10-11-19-18(14-17)20(22-25(19)6-2)21(26)24-12-8-7-9-13-24/h17H,3,5-15H2,1-2,4H3
• InChIKey: SPCYPOQNEKYZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-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,1-diethyl-N-(2-methylprop-2-en-1-yl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-diethyl-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): -0.078787215
• LogD (pH = 7.4): 1.4736912
• Log P: 3.1619177
• 摩尔折射率: 119.4551 cm^3
• 极化性: 40.874096 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4