N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 431457
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: COc1cccc(c1)NC(C(=O)NCCc1c(C)n[nH]c1C)CC
• InChI: InChI=1S/C18H26N4O2/c1-5-17(20-14-7-6-8-15(11-14)24-4)18(23)19-10-9-16-12(2)21-22-13(16)3/h6-8,11,17,20H,5,9-10H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: MTUUEGYHGRQUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977105
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9190577
• LogD (pH = 7.4): 1.922561
• Log P: 1.9226059
• 摩尔折射率: 97.3326 cm^3
• 极化性: 36.170235 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8