N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 574321
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)Cn1nnnc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)Cn1cnnn1
• InChI: InChI=1S/C14H17N7O2/c1-9(2)23-11-6-4-5-10-13(11)14(17-20(10)3)16-12(22)7-21-8-15-18-19-21/h4-6,8-9H,7H2,1-3H3,(H,16,17,22)
• InChIKey: JSNVBWGDOJVCIC-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]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.031417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9219
• LogD (pH = 7.4): 0.92180765
• Log P: 0.9219041
• 摩尔折射率: 109.0717 cm^3
• 极化性: 32.176647 Å^3
• 极化表面积: 99.75 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: 1.59
• LOG S: -2.86
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5