5-[(1-benzylpiperidin-4-yl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 499242
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C27H35N5O2/c1-30(19-23-9-6-16-34-23)27(33)26-24-17-22(10-11-25(24)31(2)29-26)28-21-12-14-32(15-13-21)18-20-7-4-3-5-8-20/h3-9,16,21-22,28H,10-15,17-19H2,1-2H3
• InChIKey: PVLHSWYWKQMWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzylpiperidin-4-yl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1-benzylpiperidin-4-yl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-benzyl-4-piperidinyl)amino]-N-(2-furylmethyl)-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: 1
• LogD (pH = 5.5): -2.2661846
• LogD (pH = 7.4): -0.027951637
• Log P: 2.7762756
• 摩尔折射率: 146.1437 cm^3
• 极化性: 51.32392 Å^3
• 极化表面积: 66.54 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.23
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 7