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

• ChemBase编号: 611950
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: c12c(nn(c1CCC(C2)N1CCC(Cc2ccccc2)CC1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)Cc1ccccc1)C)NCCN1CCOCC1
• InChI: InChI=1S/C27H39N5O2/c1-30-25-8-7-23(32-12-9-22(10-13-32)19-21-5-3-2-4-6-21)20-24(25)26(29-30)27(33)28-11-14-31-15-17-34-18-16-31/h2-6,22-23H,7-20H2,1H3,(H,28,33)
• InChIKey: VQWSBWBDEGPJKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71891606
• LogD (pH = 7.4): 1.4205153
• Log P: 2.9155505
• 摩尔折射率: 147.9547 cm^3
• 极化性: 52.124557 Å^3
• 极化表面积: 62.63 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: 3.72
• LOG S: -4.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7