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

• ChemBase编号: 469271
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(c2n(ncc2)C)COC)cc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-11-15(2)25(23-14)12-16-5-7-17(8-6-16)20(26)22-18(13-27-4)19-9-10-21-24(19)3/h5-11,18H,12-13H2,1-4H3,(H,22,26)
• InChIKey: ICUUMDCEOHADCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.347829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6130838
• LogD (pH = 7.4): 1.615916
• Log P: 1.6159527
• 摩尔折射率: 127.3975 cm^3
• 极化性: 39.230312 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7