N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 715474
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CCC(C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-3-17(23-11-7-10-19-23)18(24)22(2)13-15-12-16(21-20-15)14-8-5-4-6-9-14/h4-12,17H,3,13H2,1-2H3,(H,20,21)
• InChIKey: GCPQVEXMRGQYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.114773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5922854
• LogD (pH = 7.4): 2.5925162
• Log P: 2.5925193
• 摩尔折射率: 104.6212 cm^3
• 极化性: 36.747196 Å^3
• 极化表面积: 66.81 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: 2.1
• LOG S: -3.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6