2-{3-[3-(6-methylpyridin-3-yl)phenyl]-1H-pyrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 619477
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1n(CC(=O)NCC2OCCC2)ccc1c1cc(c2cnc(cc2)C)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1ccc(nc1)C)NCC1CCCO1
• InChI: InChI=1S/C22H24N4O2/c1-16-7-8-19(13-23-16)17-4-2-5-18(12-17)21-9-10-26(25-21)15-22(27)24-14-20-6-3-11-28-20/h2,4-5,7-10,12-13,20H,3,6,11,14-15H2,1H3,(H,24,27)
• InChIKey: OVFADQXMAKCMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(6-methylpyridin-3-yl)phenyl]-1H-pyrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{3-[3-(6-methylpyridin-3-yl)phenyl]pyrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{3-[3-(6-methyl-3-pyridinyl)phenyl]-1H-pyrazol-1-yl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.278679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0756316
• LogD (pH = 7.4): 2.30445
• Log P: 2.3084104
• 摩尔折射率: 118.3546 cm^3
• 极化性: 43.99437 Å^3
• 极化表面积: 69.04 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: 3.2
• LOG S: -4.68
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6