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

• ChemBase编号: 642952
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-22-21(26)20-18-14-17(24-10-12-27-13-11-24)8-9-19(18)25(23-20)15-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,22,26)
• InChIKey: BVCVIPZPHXXBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2274989
• LogD (pH = 7.4): 2.2115748
• Log P: 2.262429
• 摩尔折射率: 117.9102 cm^3
• 极化性: 40.35261 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.26
• LOG S: -4.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4