N-benzyl-N,1-diethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 494337
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1ccccc1)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-3-26(18-19-11-7-5-8-12-19)20-13-14-22-21(17-20)23(25-28(22)4-2)24(29)27-15-9-6-10-16-27/h5,7-8,11-12,20H,3-4,6,9-10,13-18H2,1-2H3
• InChIKey: LEULNQXLIPNKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-diethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-N,1-diethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-N,1-diethyl-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): 0.52999985
• LogD (pH = 7.4): 1.8252109
• Log P: 3.9117796
• 摩尔折射率: 130.623 cm^3
• 极化性: 45.187294 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: 3.39
• LOG S: -4.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4