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

• ChemBase编号: 659813
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cc(c(cc1)OC)OC)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H34N4O3/c1-26(16-17-8-11-21(30-3)22(14-17)31-4)18-9-10-20-19(15-18)23(25-27(20)2)24(29)28-12-6-5-7-13-28/h8,11,14,18H,5-7,9-10,12-13,15-16H2,1-4H3
• InChIKey: RAZMHRHKVNRIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-dimethoxybenzyl)-N,1-dimethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24855283
• LogD (pH = 7.4): 1.3999141
• Log P: 2.8828213
• 摩尔折射率: 134.0522 cm^3
• 极化性: 46.5403 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.79
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4