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

• ChemBase编号: 421203
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)C(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(8-4-5-16-13-21-23(2)15-16)19(25)18(17-6-3-7-20-14-17)24-9-11-26-12-10-24/h3,6-7,13-15,18H,4-5,8-12H2,1-2H3
• InChIKey: NJANKCROQQZZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5177491
• LogD (pH = 7.4): 0.6916614
• Log P: 0.6943819
• 摩尔折射率: 111.8358 cm^3
• 极化性: 38.705654 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.74
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7