N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 496648
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: CC(Oc1ccc2c(c1)n(C)nc2NC(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C20H21N7O2/c1-13(2)29-16-8-9-17-18(10-16)26(3)23-19(17)22-20(28)15-6-4-14(5-7-15)11-27-12-21-24-25-27/h4-10,12-13H,11H2,1-3H3,(H,22,23,28)
• InChIKey: VKIBCHCOSWCJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(6-isopropoxy-1-methylindazol-3-yl)-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.268636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8259747
• LogD (pH = 7.4): 2.8259761
• Log P: 2.8259768
• 摩尔折射率: 134.8559 cm^3
• 极化性: 41.631454 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.56
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6