N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 441866
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(n2ncc(c2)NC(=O)Cc2cc(ccc2)C)ccc1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C28H30N6O2/c1-19-7-5-8-20(13-19)14-27(35)30-22-16-29-34(17-22)23-10-6-9-21(15-23)28(36)33(2)18-26-24-11-3-4-12-25(24)31-32-26/h5-10,13,15-17H,3-4,11-12,14,18H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: VQFBJMGXPJOUPU-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-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: N-methyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.665003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.268884
• LogD (pH = 7.4): 4.2689815
• Log P: 4.2690053
• 摩尔折射率: 143.2091 cm^3
• 极化性: 53.03779 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -7.95
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7