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

• ChemBase编号: 496310
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(c(cc1)OC)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3CC)C(=O)N2CCCCC2)ccc1OC
• InChI: InChI=1S/C24H34N4O3/c1-4-28-20-10-9-18(25-16-17-8-11-21(30-2)22(14-17)31-3)15-19(20)23(26-28)24(29)27-12-6-5-7-13-27/h8,11,14,18,25H,4-7,9-10,12-13,15-16H2,1-3H3
• InChIKey: NJUMRBZWXALNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-dimethoxybenzyl)-1-ethyl-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: 1
• LogD (pH = 5.5): -0.26145473
• LogD (pH = 7.4): 1.0436915
• Log P: 2.8565812
• 摩尔折射率: 133.5061 cm^3
• 极化性: 46.540184 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.98
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4