3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 601167
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n2ncc(c2)NC(=O)Cc2cc(ccc2)C)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C29H34N6O2/c1-19(2)34(18-27-21(4)32-33(6)22(27)5)29(37)24-11-8-12-26(15-24)35-17-25(16-30-35)31-28(36)14-23-10-7-9-20(3)13-23/h7-13,15-17,19H,14,18H2,1-6H3,(H,31,36)
• InChIKey: ICNMYNZKFBOVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-isopropyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-isopropyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.197096
• LogD (pH = 7.4): 4.199127
• Log P: 4.199176
• 摩尔折射率: 160.3422 cm^3
• 极化性: 55.526474 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.92
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7