N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 519937
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-17(15(2)23(4)21-14)13-22(3)19(25)18(16-6-5-7-20-12-16)24-8-10-26-11-9-24/h5-7,12,18H,8-11,13H2,1-4H3
• InChIKey: IHOVJCVTJAEXKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15559396
• LogD (pH = 7.4): 0.29008874
• Log P: 0.29208347
• 摩尔折射率: 112.221 cm^3
• 极化性: 38.546677 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.59
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5