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

• ChemBase编号: 615334
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H16N6O2/c1-12-4-5-16(26-12)14-9-15(23-22-14)18(25)21-10-13-3-2-6-20-17(13)24-8-7-19-11-24/h2-9,11H,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: QLTIOWRFCPTJEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97776055
• LogD (pH = 7.4): 1.3840687
• Log P: 1.4290537
• 摩尔折射率: 106.6204 cm^3
• 极化性: 36.525543 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: 0.46
• LOG S: -2.13
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5