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

• ChemBase编号: 461962
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(N(C(=O)c2cc(n3nccc3)ccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-12-17(13(2)21-20-12)14(3)22(4)18(24)15-7-5-8-16(11-15)23-10-6-9-19-23/h5-11,14H,1-4H3,(H,20,21)
• InChIKey: NILZFDOKEREXFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1304536
• LogD (pH = 7.4): 2.1331854
• Log P: 2.1332204
• 摩尔折射率: 95.7515 cm^3
• 极化性: 35.683018 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.48
• LOG S: -2.82
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4