N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(5-ethylpyridin-2-yl)methyl]morpholin-3-yl}-N-methylacetamide

• ChemBase编号: 431655
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)CC1N(Cc2ncc(cc2)CC)CCOC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCOCC1CC(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-5-17-6-7-19(22-11-17)14-26-8-9-28-15-20(26)10-21(27)24(3)13-18-12-23-25(4)16(18)2/h6-7,11-12,20H,5,8-10,13-15H2,1-4H3
• InChIKey: KYEUJNLWJZCGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(5-ethylpyridin-2-yl)methyl]morpholin-3-yl}-N-methylacetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-{4-[(5-ethylpyridin-2-yl)methyl]morpholin-3-yl}-N-methylacetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(5-ethyl-2-pyridinyl)methyl]-3-morpholinyl}-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.15

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7457457
• LogD (pH = 7.4): 1.2716938
• Log P: 1.2849988
• 摩尔折射率: 121.3738 cm^3
• 极化性: 42.230415 Å^3
• 极化表面积: 63.49 Å^2