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

• ChemBase编号: 385726
• 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)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C27H35N5O2/c1-19-8-10-23(34-19)17-28-27(33)26-24-16-22(9-11-25(24)31(2)30-26)29-21-12-14-32(15-13-21)18-20-6-4-3-5-7-20/h3-8,10,21-22,29H,9,11-18H2,1-2H3,(H,28,33)
• InChIKey: DZQMFPHITKFDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzylpiperidin-4-yl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1-benzylpiperidin-4-yl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-benzyl-4-piperidinyl)amino]-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2903385
• LogD (pH = 7.4): -0.05242239
• Log P: 2.7521608
• 摩尔折射率: 146.3967 cm^3
• 极化性: 51.247837 Å^3
• 极化表面积: 75.33 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: 2
• Log P: 3.04
• LOG S: -5.51
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 7