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

• ChemBase编号: 638221
• 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)c1n(ccc1)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H18N6O2/c1-24-9-3-4-18(24)16-11-17(22-21-16)19(26)25(2)12-14-10-15(23-27-14)13-5-7-20-8-6-13/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: QLYSQUWHDCZMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(1-methylpyrrol-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.345019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5716186
• LogD (pH = 7.4): 1.5716416
• Log P: 1.5764832
• 摩尔折射率: 101.3313 cm^3
• 极化性: 39.700233 Å^3
• 极化表面积: 92.84 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: 1
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5