2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 770527
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N(C(Cc1ncccc1)C)C
• Canonical SMILES: CC(N(C(=O)Cn1cc(c(n1)C)Cl)C)Cc1ccccn1
• InChI: InChI=1S/C15H19ClN4O/c1-11(8-13-6-4-5-7-17-13)19(3)15(21)10-20-9-14(16)12(2)18-20/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: FRAPDWVGUNRIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4533778
• LogD (pH = 7.4): 1.4961977
• Log P: 1.4967738
• 摩尔折射率: 93.1096 cm^3
• 极化性: 31.767021 Å^3
• 极化表面积: 51.02 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: 1.8
• LOG S: -1.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5