2-[5-(4-ethylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 678295
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H33N5O/c1-3-27-12-14-28(15-13-27)20-8-9-22-21(16-20)23(25-26(22)2)24(30)29-11-10-18-6-4-5-7-19(18)17-29/h4-7,20H,3,8-17H2,1-2H3
• InChIKey: IRPVTODGKAOMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-ethylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(4-ethylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(4-ethyl-1-piperazinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1786604
• LogD (pH = 7.4): 1.5895567
• Log P: 2.5916138
• 摩尔折射率: 133.0921 cm^3
• 极化性: 45.97917 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.24
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2