N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 560137
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: n1(c2c(cn1)C(NCc1cc(Cn3nccc3)c(cc1)OC)CCC2)c1ncccc1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H26N6O/c1-31-23-10-9-18(14-19(23)17-29-13-5-12-27-29)15-26-21-6-4-7-22-20(21)16-28-30(22)24-8-2-3-11-25-24/h2-3,5,8-14,16,21,26H,4,6-7,15,17H2,1H3
• InChIKey: OMZJMZFUIPWPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58011955
• LogD (pH = 7.4): 2.2085607
• Log P: 3.46622
• 摩尔折射率: 132.6294 cm^3
• 极化性: 46.032505 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.17
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6