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

• ChemBase编号: 380468
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c2c(cn1)C(NCc1ccc(OC3CCCC3)cc1)CCC2)c1ncccc1
• Canonical SMILES: C1CCC(C1)Oc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H28N4O/c1-2-7-19(6-1)29-20-13-11-18(12-14-20)16-26-22-8-5-9-23-21(22)17-27-28(23)24-10-3-4-15-25-24/h3-4,10-15,17,19,22,26H,1-2,5-9,16H2
• InChIKey: WWSLEDBOASIQAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.49
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.17

JChem

• 摩尔折射率: 115.5266 cm^3
• 极化性: 44.519356 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7744504
• LogD (pH = 7.4): 3.3971713
• Log P: 4.6685886