N-[(2-chloropyridin-3-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 608101
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C16H15ClN4O2/c1-10-5-6-14(23-10)12-8-13(20-19-12)16(22)21(2)9-11-4-3-7-18-15(11)17/h3-8H,9H2,1-2H3,(H,19,20)
• InChIKey: RSLHXRYLPPAOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.665637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.119028
• LogD (pH = 7.4): 2.0969632
• Log P: 2.1193295
• 摩尔折射率: 89.1213 cm^3
• 极化性: 33.89242 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.44
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4