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

• ChemBase编号: 577351
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c(OC)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-4-29-21-10-9-19(25-12-11-18-7-5-6-8-22(18)31-3)17-20(21)23(26-29)24(30)28-15-13-27(2)14-16-28/h5-8,19,25H,4,9-17H2,1-3H3
• InChIKey: NLHPGKWCSOAQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(2-methoxyphenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(2-methoxyphenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(2-methoxyphenyl)ethyl]-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): -2.0863037
• LogD (pH = 7.4): -0.039319206
• Log P: 2.2996671
• 摩尔折射率: 135.706 cm^3
• 极化性: 47.31167 Å^3
• 极化表面积: 62.63 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: 1.65
• LOG S: -3.85
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5