N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 451806
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1cnccc1)CC(C)(C)C)C)C
• Canonical SMILES: O=C(NC(c1cccnc1)CC(C)(C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H30N4O/c1-14-17(15(2)24(6)23-14)9-10-19(25)22-18(12-20(3,4)5)16-8-7-11-21-13-16/h7-8,11,13,18H,9-10,12H2,1-6H3,(H,22,25)
• InChIKey: MHNSSVZWAFSYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.403124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6373034
• LogD (pH = 7.4): 2.7076328
• Log P: 2.7086208
• 摩尔折射率: 112.3533 cm^3
• 极化性: 38.893585 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7