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

• ChemBase编号: 318468
• 分子式: C16H17N9O2
• 平均质量: 367.36528
• 单一同位素质量: 367.15052083
• SMILES: c1(c(C(=O)Nc2nn(c3c2ccc(c3)OC(C)C)C)c[nH]n1)n1nnnc1
• Canonical SMILES: CC(Oc1ccc2c(c1)n(C)nc2NC(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C16H17N9O2/c1-9(2)27-10-4-5-11-13(6-10)24(3)21-14(11)19-16(26)12-7-17-20-15(12)25-8-18-22-23-25/h4-9H,1-3H3,(H,17,20)(H,19,21,26)
• InChIKey: XPDPLWGKVKMVSO-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]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(6-isopropoxy-1-methylindazol-3-yl)-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.823437
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.658084
• LogD (pH = 7.4): 1.6579441
• Log P: 1.6581037
• 摩尔折射率: 113.7025 cm^3
• 极化性: 36.74721 Å^3
• 极化表面积: 128.43 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: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 128.43 Å^2
• 可自由旋转的化学键: 5