3-(1H-pyrazol-1-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 446686
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-13(18-14(2)22-23(4)15(18)3)21-19(25)17-8-5-7-16(11-17)12-24-10-6-9-20-24/h5-11,13H,12H2,1-4H3,(H,21,25)
• InChIKey: VEGUULWELORTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.891878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0976145
• LogD (pH = 7.4): 2.0997083
• Log P: 2.099735
• 摩尔折射率: 121.2251 cm^3
• 极化性: 36.68746 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5