3-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide

• ChemBase编号: 864390
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C(c1ccccc1)C(C)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)C(c1ccccc1)C(C)C)C)CC
• InChI: InChI=1S/C20H29N3O/c1-6-17(7-2)23-19(15(5)13-21-23)22-20(24)18(14(3)4)16-11-9-8-10-12-16/h8-14,17-18H,6-7H2,1-5H3,(H,22,24)
• InChIKey: URXFFJPNKDKESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide
• IUPAC传统名: 3-methyl-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-phenylbutanamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-methyl-2-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.890464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1688085
• LogD (pH = 7.4): 5.1688695
• Log P: 5.1688704
• 摩尔折射率: 110.7803 cm^3
• 极化性: 38.03519 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.98
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7