3-methyl-5-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2-benzoxazole

• ChemBase编号: 622842
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(noc2cc1)C)Cc1sccc1
• Canonical SMILES: Cc1noc2c1cc(cc2)CN1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C20H20N4OS/c1-13-16-9-14(4-5-20(16)25-23-13)11-24-7-6-18-17(12-24)19(22-21-18)10-15-3-2-8-26-15/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,22)
• InChIKey: OIELYTJPHGLZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2-benzoxazole
• IUPAC传统名: 3-methyl-5-{[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2-benzoxazole
• 别名: 5-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.477382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0984035
• LogD (pH = 7.4): 2.7266185
• Log P: 3.0678728
• 摩尔折射率: 104.7627 cm^3
• 极化性: 40.075394 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.0
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4