N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 544127
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1([nH]nc(c1)CNC(=O)c1cc(Cn2nccc2)ccc1)C(C)(C)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)17-11-16(22-23-17)12-20-18(25)15-7-4-6-14(10-15)13-24-9-5-8-21-24/h4-11H,12-13H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: UZYFOJRZTGYETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.85063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.774841
• LogD (pH = 7.4): 2.7750785
• Log P: 2.7750816
• 摩尔折射率: 109.8703 cm^3
• 极化性: 36.84729 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.41
• LOG S: -3.72
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6