N-benzyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 429635
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(OC)cccc2)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C28H35N5O2/c1-30(20-21-9-5-4-6-10-21)28(34)27-23-19-22(13-14-24(23)31(2)29-27)32-15-17-33(18-16-32)25-11-7-8-12-26(25)35-3/h4-12,22H,13-20H2,1-3H3
• InChIKey: SXCAJKPPSKHSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[4-(2-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9649512
• LogD (pH = 7.4): 3.590314
• Log P: 3.9283662
• 摩尔折射率: 151.9956 cm^3
• 极化性: 52.912563 Å^3
• 极化表面积: 53.84 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: 2.64
• LOG S: -5.1
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5