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

• ChemBase编号: 570684
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H39N5O/c1-6-27-19-11-10-17(23-15-22(2,3)16-25(4)5)14-18(19)20(24-27)21(28)26-12-8-7-9-13-26/h17,23H,6-16H2,1-5H3
• InChIKey: VPHQLZVMFSMOOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.198744
• LogD (pH = 7.4): -0.77905345
• Log P: 2.49773
• 摩尔折射率: 127.6109 cm^3
• 极化性: 44.483715 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5