N-[(2-phenoxypyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 500600
• 分子式: C17H14N8O2
• 平均质量: 362.34546
• 单一同位素质量: 362.12397173
• SMILES: c1(n2nnnc2)c(C(=O)NCc2c(Oc3ccccc3)nccc2)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H14N8O2/c26-16(14-10-20-22-15(14)25-11-21-23-24-25)19-9-12-5-4-8-18-17(12)27-13-6-2-1-3-7-13/h1-8,10-11H,9H2,(H,19,26)(H,20,22)
• InChIKey: CIUKAJHRCDGXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[(2-phenoxypyridin-3-yl)methyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.044487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5850906
• LogD (pH = 7.4): 1.5851628
• Log P: 1.5851735
• 摩尔折射率: 99.9789 cm^3
• 极化性: 35.575386 Å^3
• 极化表面积: 123.5 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: 7
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.28
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 6