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

• ChemBase编号: 512282
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C1CCCC1)C)Cc1ccccc1
• InChI: InChI=1S/C26H37N5O/c1-28(19-20-8-4-3-5-9-20)26(32)25-23-18-22(12-13-24(23)29(2)27-25)31-16-14-30(15-17-31)21-10-6-7-11-21/h3-5,8-9,21-22H,6-7,10-19H2,1-2H3
• InChIKey: DHVLJUOBXNZDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(4-cyclopentylpiperazin-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(4-cyclopentylpiperazin-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-(4-cyclopentyl-1-piperazinyl)-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): 0.35270566
• LogD (pH = 7.4): 1.9510405
• Log P: 3.549619
• 摩尔折射率: 141.4471 cm^3
• 极化性: 49.6681 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.8
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5