1-ethyl-N-(furan-2-ylmethyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 377667
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2c(OC)cccc2)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccccc1OC)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C27H35N5O3/c1-4-32-23-12-11-20(30-13-15-31(16-14-30)24-9-5-6-10-25(24)34-3)18-22(23)26(28-32)27(33)29(2)19-21-8-7-17-35-21/h5-10,17,20H,4,11-16,18-19H2,1-3H3
• InChIKey: SAKYSOGUTCGREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-5-[4-(2-methoxyphenyl)-1-piperazinyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3838629
• LogD (pH = 7.4): 3.0084126
• Log P: 3.3454208
• 摩尔折射率: 149.1351 cm^3
• 极化性: 51.62476 Å^3
• 极化表面积: 66.98 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: 0
• Log P: 2.54
• LOG S: -4.69
• 极化表面积: 66.98 Å^2
• 可自由旋转的化学键: 5