5-(4-ethylpiperazin-1-yl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 843389
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CC)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H31N5O2/c1-4-25-9-11-26(12-10-25)16-6-8-19-18(13-16)20(23-24(19)3)21(27)22-14-17-7-5-15(2)28-17/h5,7,16H,4,6,8-14H2,1-3H3,(H,22,27)
• InChIKey: OJXMAKRHWQRXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylpiperazin-1-yl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-ethylpiperazin-1-yl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-ethyl-1-piperazinyl)-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1825898
• LogD (pH = 7.4): 0.5856103
• Log P: 1.587857
• 摩尔折射率: 122.4264 cm^3
• 极化性: 41.665535 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.8
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4