N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 375382
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H24N4O/c1-11-7-8-19-16(9-11)18(15-5-6-15)20-17(23)10-22-14(4)12(2)13(3)21-22/h7-9,15,18H,5-6,10H2,1-4H3,(H,20,23)
• InChIKey: DBQGKHQFPRHVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.935565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1562464
• LogD (pH = 7.4): 2.2333233
• Log P: 2.2344031
• 摩尔折射率: 101.2093 cm^3
• 极化性: 34.40739 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.99
• LOG S: -1.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5