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

• ChemBase编号: 712373
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1c(n[nH]c1CNC(=O)c1cc(Cn2nccc2)ccc1)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H17N7O/c27-19(16-4-1-3-14(11-16)13-26-10-2-7-22-26)21-12-17-23-18(25-24-17)15-5-8-20-9-6-15/h1-11H,12-13H2,(H,21,27)(H,23,24,25)
• InChIKey: NKHLQFSAKNHPTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.763534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.72961
• LogD (pH = 7.4): 1.5821935
• Log P: 1.7331958
• 摩尔折射率: 123.6044 cm^3
• 极化性: 38.062664 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6