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

• ChemBase编号: 739229
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCOCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O2/c1-14-17(15(2)22-21-14)6-8-23(3)19(25)18(16-5-4-7-20-13-16)24-9-11-26-12-10-24/h4-5,7,13,18H,6,8-12H2,1-3H3,(H,21,22)
• InChIKey: NEWANLCQSMGINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2851658
• LogD (pH = 7.4): 0.45445508
• Log P: 0.45706862
• 摩尔折射率: 101.76 cm^3
• 极化性: 38.62806 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.98
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6