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

• ChemBase编号: 453584
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H33N5O2/c1-4-28-20-10-9-18(24-16-17-7-5-6-8-21(17)30-3)15-19(20)22(25-28)23(29)27-13-11-26(2)12-14-27/h5-8,18,24H,4,9-16H2,1-3H3
• InChIKey: JBPPNQFIJJLEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-methoxybenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-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): -2.180196
• LogD (pH = 7.4): 0.45516127
• Log P: 2.0110059
• 摩尔折射率: 130.951 cm^3
• 极化性: 45.543842 Å^3
• 极化表面积: 62.63 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: 1.73
• LOG S: -3.48
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4