2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 839425
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nn(CC(=O)Nc2n(ncc2)Cc2oc(cc2)C)cc1)c1n(ccc1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1ccc(n1)c1cccn1C
• InChI: InChI=1S/C19H20N6O2/c1-14-5-6-15(27-14)12-25-18(7-9-20-25)21-19(26)13-24-11-8-16(22-24)17-4-3-10-23(17)2/h3-11H,12-13H2,1-2H3,(H,21,26)
• InChIKey: NSNQVPKVVFTCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}-2-[3-(1-methylpyrrol-2-yl)pyrazol-1-yl]acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0713375
• LogD (pH = 7.4): 2.0714576
• Log P: 2.0714602
• 摩尔折射率: 123.9304 cm^3
• 极化性: 38.817554 Å^3
• 极化表面积: 82.81 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 82.81 Å^2
• 可自由旋转的化学键: 6