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

• ChemBase编号: 775874
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCN(C)C)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)CCN(C)C
• InChI: InChI=1S/C21H37N5O/c1-5-24(15-14-23(3)4)17-10-11-19-18(16-17)20(22-26(19)6-2)21(27)25-12-8-7-9-13-25/h17H,5-16H2,1-4H3
• InChIKey: ZBGCGXDXHHRVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N,1-diethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N,1-diethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-ethyl-N-[1-ethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N',N'-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4275144
• LogD (pH = 7.4): 0.1899102
• Log P: 2.205951
• 摩尔折射率: 124.0295 cm^3
• 极化性: 42.641685 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.01
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4