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

• ChemBase编号: 325967
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2ccc(cc2)C)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C28H35N5O/c1-21-9-11-23(12-10-21)32-15-17-33(18-16-32)24-13-14-26-25(19-24)27(29-31(26)3)28(34)30(2)20-22-7-5-4-6-8-22/h4-12,24H,13-20H2,1-3H3
• InChIKey: MCUCDMUUBDEYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-[4-(4-methylphenyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-[4-(4-methylphenyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-[4-(4-methylphenyl)-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): 2.3603199
• LogD (pH = 7.4): 4.081733
• Log P: 4.5994587
• 摩尔折射率: 150.5736 cm^3
• 极化性: 52.16535 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.82
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5