1-benzyl-N-ethyl-5-[(2-methoxyethyl)(methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 562613
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nn(c1CCC(C2)N(CCOC)C)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCC)C
• InChI: InChI=1S/C21H30N4O2/c1-4-22-21(26)20-18-14-17(24(2)12-13-27-3)10-11-19(18)25(23-20)15-16-8-6-5-7-9-16/h5-9,17H,4,10-15H2,1-3H3,(H,22,26)
• InChIKey: JRJROTXASFVEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5039462
• LogD (pH = 7.4): 1.2319745
• Log P: 2.433954
• 摩尔折射率: 119.8792 cm^3
• 极化性: 41.079662 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6