4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 757301
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C(c2ncccc2)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C21H24N4O/c1-15-13-16(2)25(23-15)14-18-8-10-19(11-9-18)21(26)24(4)17(3)20-7-5-6-12-22-20/h5-13,17H,14H2,1-4H3
• InChIKey: GVESOACUIHDUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(1-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.894248
• LogD (pH = 7.4): 2.9113185
• Log P: 2.9115398
• 摩尔折射率: 114.6144 cm^3
• 极化性: 39.06258 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: 1.55
• LOG S: -1.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5