2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 372533
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C17H17ClN4O/c1-12-15(18)10-22(20-12)11-17(23)21(2)9-13-5-3-7-16-14(13)6-4-8-19-16/h3-8,10H,9,11H2,1-2H3
• InChIKey: YNBBUFZCXCCLMV-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-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1188166
• LogD (pH = 7.4): 2.1368067
• Log P: 2.1370413
• 摩尔折射率: 100.5918 cm^3
• 极化性: 35.570072 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4