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

• ChemBase编号: 479044
• 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)N(CCN(CC)CC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)C)CC
• InChI: InChI=1S/C22H39N5O/c1-5-25(6-2)16-15-24(4)18-11-12-20-19(17-18)21(23-27(20)7-3)22(28)26-13-9-8-10-14-26/h18H,5-17H2,1-4H3
• InChIKey: OYBLXSWGCYDIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0841656
• LogD (pH = 7.4): 0.2595555
• Log P: 2.562759
• 摩尔折射率: 128.7781 cm^3
• 极化性: 44.483707 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.78
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4