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

• ChemBase编号: 774674
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCc2ccncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C20H22N4O/c1-15-14-16(2)24(23-15)19-7-5-18(6-8-19)20(25)22-11-3-4-17-9-12-21-13-10-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,22,25)
• InChIKey: BOMLRMZXURDBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5863276
• LogD (pH = 7.4): 2.7025828
• Log P: 2.7043428
• 摩尔折射率: 99.9477 cm^3
• 极化性: 37.988 Å^3
• 极化表面积: 59.81 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: 2.81
• LOG S: -2.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6