N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 741892
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(c2c(cn1)C(NCC1=Cc3c(OC1)c(OC)ccc3)CCC2)c1ncccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H24N4O2/c1-28-21-9-4-6-17-12-16(15-29-23(17)21)13-25-19-7-5-8-20-18(19)14-26-27(20)22-10-2-3-11-24-22/h2-4,6,9-12,14,19,25H,5,7-8,13,15H2,1H3
• InChIKey: AYDLZZKJYYLPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-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): 0.46480748
• LogD (pH = 7.4): 2.1476395
• Log P: 3.2472982
• 摩尔折射率: 113.6906 cm^3
• 极化性: 43.179916 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.43
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 4