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

• ChemBase编号: 771690
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(c2nnn(c2)Cc2oc(C(=O)NC)cc2)nc(n2c1cccc2)C
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H16N6O2/c1-11-19-16(14-5-3-4-8-23(11)14)13-10-22(21-20-13)9-12-6-7-15(25-12)17(24)18-2/h3-8,10H,9H2,1-2H3,(H,18,24)
• InChIKey: SAROMCAZEYXIRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.070257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34450024
• LogD (pH = 7.4): 0.6852049
• Log P: 0.7794179
• 摩尔折射率: 103.2861 cm^3
• 极化性: 35.52245 Å^3
• 极化表面积: 90.25 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: 1
• Log P: 0.18
• LOG S: -3.12
• 极化表面积: 90.25 Å^2
• 可自由旋转的化学键: 4