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

• ChemBase编号: 658150
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(c(c1)OC)OC)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C24H34N4O4/c1-27-19-9-8-17(14-18(19)22(26-27)24(29)28-10-6-5-7-11-28)25-15-16-12-20(30-2)23(32-4)21(13-16)31-3/h12-13,17,25H,5-11,14-15H2,1-4H3
• InChIKey: AHOBAELGLFJYKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7389269
• LogD (pH = 7.4): 0.65566814
• Log P: 2.342102
• 摩尔折射率: 135.2207 cm^3
• 极化性: 47.23267 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.96
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4