N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 838096
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(cc(n1)C)CNC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5O/c1-11-9-14(21(2)20-11)10-17-16(22)13-5-3-12(4-6-13)15-7-8-18-19-15/h3-9H,10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: FXWZXJHLAJKVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.371382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5875295
• LogD (pH = 7.4): 1.5885137
• Log P: 1.5885264
• 摩尔折射率: 96.4697 cm^3
• 极化性: 32.677673 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4