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

• ChemBase编号: 726925
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H15N7O2/c1-10-2-3-14(26-10)12-8-13(22-21-12)17(25)19-9-15-20-16(24-23-15)11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H,19,25)(H,21,22)(H,20,23,24)
• InChIKey: NCGRGZJYCMIQPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7147455
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0998465
• LogD (pH = 7.4): 0.93145186
• Log P: 1.1035839
• 摩尔折射率: 105.9581 cm^3
• 极化性: 36.317142 Å^3
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.16
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 5