N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 360696
• 分子式: C23H24N8O2S
• 平均质量: 476.55406
• 单一同位素质量: 476.17429305
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(n2ncc(c2)NC(=O)Cc2cc(ccc2)C)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C23H24N8O2S/c1-16-5-3-6-17(11-16)12-21(32)26-19-14-25-31(15-19)20-8-4-7-18(13-20)22(33)24-9-10-34-23-27-28-29-30(23)2/h3-8,11,13-15H,9-10,12H2,1-2H3,(H,24,33)(H,26,32)
• InChIKey: QNKIGYWRRWPQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: 3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.664941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9528115
• LogD (pH = 7.4): 2.9527981
• Log P: 2.9528208
• 摩尔折射率: 147.0219 cm^3
• 极化性: 49.673126 Å^3
• 极化表面积: 119.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.91
• LOG S: -7.62
• 极化表面积: 119.62 Å^2
• 可自由旋转的化学键: 9