N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methylpyrrolidin-2-yl)acetamide

• ChemBase编号: 694895
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CC1N(CCC1)C)C
• Canonical SMILES: CN(C(=O)CC1CCCN1C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C17H30N4O/c1-12(2)21-14(4)16(13(3)18-21)11-20(6)17(22)10-15-8-7-9-19(15)5/h12,15H,7-11H2,1-6H3
• InChIKey: VIMXZMHDXCNUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methylpyrrolidin-2-yl)acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(1-methylpyrrolidin-2-yl)acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(1-methylpyrrolidin-2-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1228666
• LogD (pH = 7.4): -0.84854805
• Log P: 1.2677872
• 摩尔折射率: 102.0235 cm^3
• 极化性: 34.67932 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5