N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 324513
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)Cn1ncc(c1)/C=C/c1ccccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)Cn1ncc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-17-13-24-27(20-9-5-6-10-20)22(17)25-21(28)16-26-15-19(14-23-26)12-11-18-7-3-2-4-8-18/h2-4,7-8,11-15,20H,5-6,9-10,16H2,1H3,(H,25,28)/b12-11+
• InChIKey: ULQJYCVSNNXJHF-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.54809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.038392
• LogD (pH = 7.4): 4.0385046
• Log P: 4.0385065
• 摩尔折射率: 134.3892 cm^3
• 极化性: 41.765182 Å^3

Provided by Chembridge

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.61