3-(1-methyl-1H-pyrazol-4-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 601194
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1n(cc(c1)CCC(=O)N(CCc1ccccc1)C(CC)CC)C
• Canonical SMILES: CCC(N(C(=O)CCc1cnn(c1)C)CCc1ccccc1)CC
• InChI: InChI=1S/C20H29N3O/c1-4-19(5-2)23(14-13-17-9-7-6-8-10-17)20(24)12-11-18-15-21-22(3)16-18/h6-10,15-16,19H,4-5,11-14H2,1-3H3
• InChIKey: XTNRTMJFUDESQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)propanamide
• 别名: N-(1-ethylpropyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9552908
• LogD (pH = 7.4): 3.955393
• Log P: 3.9553945
• 摩尔折射率: 110.0686 cm^3
• 极化性: 38.123737 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 9