N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(quinoxalin-6-ylmethyl)benzamide

• ChemBase编号: 548570
• 分子式: C29H26N6O2
• 平均质量: 490.55574
• 单一同位素质量: 490.2117241
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N(Cc2cc3nccnc3cc2)C)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C29H26N6O2/c1-20-5-3-6-21(13-20)15-28(36)33-24-17-32-35(19-24)25-8-4-7-23(16-25)29(37)34(2)18-22-9-10-26-27(14-22)31-12-11-30-26/h3-14,16-17,19H,15,18H2,1-2H3,(H,33,36)
• InChIKey: UUFHMOATLXQXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(quinoxalin-6-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-(quinoxalin-6-ylmethyl)benzamide
• 别名: N-methyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-(6-quinoxalinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.99276
• LogD (pH = 7.4): 3.9928107
• Log P: 3.992834
• 摩尔折射率: 143.9226 cm^3
• 极化性: 55.4959 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -7.74
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7