1-benzyl-N-ethyl-5-(4-hydroxypiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 693506
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)O)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)O)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-2-23-22(28)21-19-14-17(25-12-10-18(27)11-13-25)8-9-20(19)26(24-21)15-16-6-4-3-5-7-16/h3-7,17-18,27H,2,8-15H2,1H3,(H,23,28)
• InChIKey: KJXFNUDIWFFCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-5-(4-hydroxypiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N-ethyl-5-(4-hydroxypiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N-ethyl-5-(4-hydroxy-1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.23281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81780565
• LogD (pH = 7.4): 0.95617306
• Log P: 1.798989
• 摩尔折射率: 122.56 cm^3
• 极化性: 42.120785 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.63
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4