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

• ChemBase编号: 473462
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H18N6O2/c1-12-3-8-18(27-12)16-9-17(24-23-16)19(26)22-13(2)14-4-6-15(7-5-14)25-11-20-10-21-25/h3-11,13H,1-2H3,(H,22,26)(H,23,24)
• InChIKey: KHDNNGPXETVGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.104604
• LogD (pH = 7.4): 2.0837142
• Log P: 2.1049778
• 摩尔折射率: 102.47 cm^3
• 极化性: 39.033016 Å^3
• 极化表面积: 101.63 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.25
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5