N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

• ChemBase编号: 825198
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n(nc1)CC)C)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1cnn(c1C)CC)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H28N4O2/c1-6-18(21-16-9-8-10-17(11-16)25-5)19(24)22(4)13-15-12-20-23(7-2)14(15)3/h8-12,18,21H,6-7,13H2,1-5H3
• InChIKey: RVFOHEMQRFUCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.663745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2063417
• LogD (pH = 7.4): 2.2067297
• Log P: 2.2067347
• 摩尔折射率: 112.8474 cm^3
• 极化性: 38.008163 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.82
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8