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

• ChemBase编号: 549302
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCCCC2)cccc1OC
• InChI: InChI=1S/C23H32N4O3/c1-26-19-11-10-17(24-15-16-8-7-9-20(29-2)22(16)30-3)14-18(19)21(25-26)23(28)27-12-5-4-6-13-27/h7-9,17,24H,4-6,10-15H2,1-3H3
• InChIKey: HBAKULJGKXYAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dimethoxybenzyl)-1-methyl-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): -0.44712803
• LogD (pH = 7.4): 1.133089
• Log P: 2.4997733
• 摩尔折射率: 128.7575 cm^3
• 极化性: 44.701324 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.52
• LOG S: -4.47
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4