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

• ChemBase编号: 762575
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C29H37N5O/c1-32(2)29(35)28-26-19-25(13-14-27(26)34(31-28)21-23-11-7-4-8-12-23)30-24-15-17-33(18-16-24)20-22-9-5-3-6-10-22/h3-12,24-25,30H,13-21H2,1-2H3
• InChIKey: USJZFPMKIFANFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(1-benzyl-4-piperidinyl)amino]-N,N-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: 1
• LogD (pH = 5.5): -1.3260877
• LogD (pH = 7.4): 0.9149131
• Log P: 3.716029
• 摩尔折射率: 153.7528 cm^3
• 极化性: 54.47966 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.11
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7