2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 585793
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(c(c1C)CC(=O)NCCc1c2c(n[nH]1)CCCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H27N5O/c1-15-19(16(2)27(26-15)17-8-4-3-5-9-17)14-22(28)23-13-12-21-18-10-6-7-11-20(18)24-25-21/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: RNPGHRJNNXNRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.42646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7774832
• LogD (pH = 7.4): 2.7792432
• Log P: 2.7792656
• 摩尔折射率: 112.2887 cm^3
• 极化性: 42.38249 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6