4-(1H-pyrazol-3-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 772911
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1c(n[nH]c1CCNC(=O)c1ccc(c2n[nH]cc2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N7O/c27-19(14-5-3-13(4-6-14)16-7-11-22-24-16)21-10-8-17-23-18(26-25-17)15-2-1-9-20-12-15/h1-7,9,11-12H,8,10H2,(H,21,27)(H,22,24)(H,23,25,26)
• InChIKey: VVXTYHSMOBFDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 7.985347
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.198277
• LogD (pH = 7.4): 2.109379
• Log P: 2.2066157
• 摩尔折射率: 113.2394 cm^3
• 极化性: 39.499683 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6