N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 409270
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(ncc(c1)CCNC(=O)C(n1nccc1)CC)c1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-17(22-12-6-10-20-22)18(24)19-11-9-15-13-21-23(14-15)16-7-4-3-5-8-16/h3-8,10,12-14,17H,2,9,11H2,1H3,(H,19,24)
• InChIKey: VLVGDWCWBOYEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.152047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4859178
• LogD (pH = 7.4): 2.4860604
• Log P: 2.486062
• 摩尔折射率: 104.5121 cm^3
• 极化性: 36.062878 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.26
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7