N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 426233
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1cc2n(nnn2)cc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1ccn3c(c1)nnn3)nn2C)C
• InChI: InChI=1S/C17H17N7O2/c1-10(2)26-13-6-4-5-12-15(13)16(20-23(12)3)18-17(25)11-7-8-24-14(9-11)19-21-22-24/h4-10H,1-3H3,(H,18,20,25)
• InChIKey: KMKOOBQHSUMYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 10.415111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5517168
• LogD (pH = 7.4): 2.5513263
• Log P: 2.5517247
• 摩尔折射率: 120.8595 cm^3
• 极化性: 36.43793 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.5
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 4