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

• ChemBase编号: 738892
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H21N5O/c1-12-16(13(2)21-20-12)9-11-23(3)18(24)15-6-4-14(5-7-15)17-8-10-19-22-17/h4-8,10H,9,11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: FOOKMYPWTJAXBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2532063
• LogD (pH = 7.4): 2.256703
• Log P: 2.2567477
• 摩尔折射率: 96.1776 cm^3
• 极化性: 36.367096 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.54
• LOG S: -2.87
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5