N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{3,5-dimethyl-4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 618096
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(c(c1C)/C=C/c1ccccc1)C)CC(=O)Nc1cc(nn1C)C1CC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1nc(c(c1C)/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-15-19(12-9-17-7-5-4-6-8-17)16(2)27(24-15)14-22(28)23-21-13-20(18-10-11-18)25-26(21)3/h4-9,12-13,18H,10-11,14H2,1-3H3,(H,23,28)/b12-9+
• InChIKey: VHIREYLYDSPHKP-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{3,5-dimethyl-4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-{3,5-dimethyl-4-[(E)-2-phenylethenyl]pyrazol-1-yl}acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{3,5-dimethyl-4-[(E)-2-phenylvinyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.055844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4107122
• LogD (pH = 7.4): 3.412458
• Log P: 3.412481
• 摩尔折射率: 134.6667 cm^3
• 极化性: 41.601875 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.28
• LOG S: -4.74
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6