N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 493303
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: n1(c2c(cn1)C(NCc1nc(oc1C)c1sccc1)CCC2)c1ncccc1
• Canonical SMILES: Cc1oc(nc1CNC1CCCc2c1cnn2c1ccccn1)c1cccs1
• InChI: InChI=1S/C21H21N5OS/c1-14-17(25-21(27-14)19-8-5-11-28-19)13-23-16-6-4-7-18-15(16)12-24-26(18)20-9-2-3-10-22-20/h2-3,5,8-12,16,23H,4,6-7,13H2,1H3
• InChIKey: MRVMAGQEWARYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6057225
• LogD (pH = 7.4): 3.193234
• Log P: 3.4964008
• 摩尔折射率: 119.9786 cm^3
• 极化性: 42.04746 Å^3
• 极化表面积: 68.77 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: 3.13
• LOG S: -5.08
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5