2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 493738
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H18ClN5O/c1-12-10-16(20)24(23-12)11-17(25)22-18(14-6-8-21-9-7-14)13-2-4-15(19)5-3-13/h2-10,18H,11,20H2,1H3,(H,22,25)
• InChIKey: RDECDQCSLSTOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.829321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4535079
• LogD (pH = 7.4): 1.5807711
• Log P: 1.5826434
• 摩尔折射率: 107.8534 cm^3
• 极化性: 36.920757 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 1.72
• LOG S: -1.96
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5