methyl 4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)benzoate

• ChemBase编号: 760914
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c2c(cn1)C(NCc1ccc(C(=O)OC)cc1)CCC2)c1ncccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-27-21(26)16-10-8-15(9-11-16)13-23-18-5-4-6-19-17(18)14-24-25(19)20-7-2-3-12-22-20/h2-3,7-12,14,18,23H,4-6,13H2,1H3
• InChIKey: HFEFOKKZTGJRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)benzoate
• 别名: methyl 4-({[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68361217
• LogD (pH = 7.4): 2.3627708
• Log P: 3.475035
• 摩尔折射率: 104.6755 cm^3
• 极化性: 39.769203 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.55
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5