N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 686560
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1n(c(c(c1C)CCC(=O)N(CC(C)C)CC#Cc1ccccc1)C)C
• Canonical SMILES: CC(CN(C(=O)CCc1c(C)nn(c1C)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3O/c1-17(2)16-25(15-9-12-20-10-7-6-8-11-20)22(26)14-13-21-18(3)23-24(5)19(21)4/h6-8,10-11,17H,13-16H2,1-5H3
• InChIKey: ATZMIDFSFPHMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-isobutyl-N-(3-phenylprop-2-yn-1-yl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8948638
• LogD (pH = 7.4): 3.8973522
• Log P: 3.8973842
• 摩尔折射率: 116.2155 cm^3
• 极化性: 40.540028 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8