N-(4-methylphenyl)-2-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]propanamide

• ChemBase编号: 442393
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n(nc1C)C)C)CN(C(C(=O)Nc1ccc(cc1)C)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(N(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H30N4O/c1-13(2)24(12-19-15(4)22-23(7)16(19)5)17(6)20(25)21-18-10-8-14(3)9-11-18/h8-11,13,17H,12H2,1-7H3,(H,21,25)
• InChIKey: FLQCYPKIXBEQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-2-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]propanamide
• IUPAC传统名: 2-{isopropyl[(trimethylpyrazol-4-yl)methyl]amino}-N-(4-methylphenyl)propanamide
• 别名: 2-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-N-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.663003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.589518
• LogD (pH = 7.4): 3.1622036
• Log P: 3.441288
• 摩尔折射率: 116.3097 cm^3
• 极化性: 39.39509 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6