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

• ChemBase编号: 496918
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H21N3O/c1-13-18(14(2)21-20-13)10-11-22(3)19(23)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12H,10-11H2,1-3H3,(H,20,21)
• InChIKey: ICDJQXGAWNLMLO-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-methylnaphthalene-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylnaphthalene-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-naphthamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.905572
• LogD (pH = 7.4): 2.908922
• Log P: 2.9089649
• 摩尔折射率: 94.1762 cm^3
• 极化性: 36.145 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4