5-(4-cyclopentylpiperazin-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 610861
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C1CCCC1)C)Cc1ccco1
• InChI: InChI=1S/C24H35N5O2/c1-26(17-20-8-5-15-31-20)24(30)23-21-16-19(9-10-22(21)27(2)25-23)29-13-11-28(12-14-29)18-6-3-4-7-18/h5,8,15,18-19H,3-4,6-7,9-14,16-17H2,1-2H3
• InChIKey: KPRQRNQPMCIWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentylpiperazin-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-cyclopentylpiperazin-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-cyclopentyl-1-piperazinyl)-N-(2-furylmethyl)-N,1-dimethyl-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): -0.58704674
• LogD (pH = 7.4): 1.0112889
• Log P: 2.6098657
• 摩尔折射率: 133.838 cm^3
• 极化性: 46.533 Å^3
• 极化表面积: 57.75 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: 0
• Log P: 1.08
• LOG S: -2.98
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5