N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 389969
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(n[nH]c1CNC(=O)C1Cc2c(OC1)cccc2)c1ccncc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H17N5O2/c24-18(14-9-13-3-1-2-4-15(13)25-11-14)20-10-16-21-17(23-22-16)12-5-7-19-8-6-12/h1-8,14H,9-11H2,(H,20,24)(H,21,22,23)
• InChIKey: USZAJGGHBPDFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7641172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7562537
• LogD (pH = 7.4): 1.6088818
• Log P: 1.7597133
• 摩尔折射率: 103.2919 cm^3
• 极化性: 35.590954 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.76
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4