N-benzyl-N,1-dimethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 668715
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2cc(ccc2)C)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C29H37N5O/c1-22-8-7-11-24(18-22)21-33-14-16-34(17-15-33)25-12-13-27-26(19-25)28(30-32(27)3)29(35)31(2)20-23-9-5-4-6-10-23/h4-11,18,25H,12-17,19-21H2,1-3H3
• InChIKey: BRKMWMVUHDHIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-[4-(3-methylbenzyl)-1-piperazinyl]-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): 1.7440678
• LogD (pH = 7.4): 3.517849
• Log P: 4.4328117
• 摩尔折射率: 154.6877 cm^3
• 极化性: 54.39985 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.39
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6