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

• ChemBase编号: 763513
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c2c(cn1)C(NCc1c(OC3CCCC3)cccc1)CCC2)c1ncccc1
• Canonical SMILES: C1CCC(C1)Oc1ccccc1CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H28N4O/c1-4-13-23(29-19-9-2-3-10-19)18(8-1)16-26-21-11-7-12-22-20(21)17-27-28(22)24-14-5-6-15-25-24/h1,4-6,8,13-15,17,19,21,26H,2-3,7,9-12,16H2
• InChIKey: NJYAENTWYGNIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(cyclopentyloxy)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(cyclopentyloxy)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[2-(cyclopentyloxy)benzyl]-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): 2.082367
• LogD (pH = 7.4): 3.8119223
• Log P: 4.6685886
• 摩尔折射率: 115.5266 cm^3
• 极化性: 44.5196 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.1
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6