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

• ChemBase编号: 821348
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C(c2cnccc2)CC)C)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C)c1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-5-21(20-7-6-12-23-14-20)25(4)22(27)19-10-8-18(9-11-19)15-26-17(3)13-16(2)24-26/h6-14,21H,5,15H2,1-4H3
• InChIKey: IIENDTJXSYUKTM-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-3-yl)propyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[1-(pyridin-3-yl)propyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(3-pyridinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1290271
• LogD (pH = 7.4): 3.1994128
• Log P: 3.200401
• 摩尔折射率: 119.5855 cm^3
• 极化性: 40.904873 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6