N-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 423887
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c2c(cn1)C(NCc1c(c(c(cc1)OC)C)C)CCC2)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-15-16(2)21(27-3)11-10-17(15)13-24-19-7-6-8-20-18(19)14-25-26(20)22-9-4-5-12-23-22/h4-5,9-12,14,19,24H,6-8,13H2,1-3H3
• InChIKey: VXKHXSDJGAPDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(4-methoxy-2,3-dimethylbenzyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3887681
• LogD (pH = 7.4): 2.9644196
• Log P: 4.340729
• 摩尔折射率: 109.1958 cm^3
• 极化性: 41.40879 Å^3
• 极化表面积: 51.97 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: 3.6
• LOG S: -4.66
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4