5-(4-cyclopentylpiperazin-1-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 849053
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C25H37N5O2/c1-3-30-23-9-8-21(29-13-11-28(12-14-29)20-6-4-5-7-20)16-22(23)24(26-30)25(31)27(2)17-19-10-15-32-18-19/h10,15,18,20-21H,3-9,11-14,16-17H2,1-2H3
• InChIKey: GXKBMVMJOKHANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1500866
• LogD (pH = 7.4): 1.4483827
• Log P: 3.0466726
• 摩尔折射率: 138.7091 cm^3
• 极化性: 48.37183 Å^3
• 极化表面积: 57.75 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: 0
• Log P: 1.61
• LOG S: -2.86
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5