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

• ChemBase编号: 319310
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(ncc(c1)CN(C(=O)C(N1CCOCC1)c1cnccc1)C)C(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-15(2)24-14-16(11-21-24)13-22(3)19(25)18(17-5-4-6-20-12-17)23-7-9-26-10-8-23/h4-6,11-12,14-15,18H,7-10,13H2,1-3H3
• InChIKey: DMVLNWBBAXOBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6025677
• LogD (pH = 7.4): 0.732608
• Log P: 0.734535
• 摩尔折射率: 111.6472 cm^3
• 极化性: 38.703415 Å^3
• 极化表面积: 63.49 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: 0
• Log P: -0.3
• LOG S: -1.56
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6