N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 590047
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(Cn2nccc2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H25N5O/c1-4-25-16(3)19(15(2)23-25)9-11-21-20(26)18-8-5-7-17(13-18)14-24-12-6-10-22-24/h5-8,10,12-13H,4,9,11,14H2,1-3H3,(H,21,26)
• InChIKey: WJZLWTFGHMMCIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.32617
• LogD (pH = 7.4): 2.328598
• Log P: 2.3286293
• 摩尔折射率: 126.3099 cm^3
• 极化性: 38.53001 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: 1.84
• LOG S: -3.33
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7