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

• ChemBase编号: 847758
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(nccc1)Cc1c(CNC(=O)C(N2CCOCC2)c2cnccc2)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H25N5O2/c28-22(21(19-7-3-8-23-15-19)26-11-13-29-14-12-26)24-16-18-5-1-2-6-20(18)17-27-10-4-9-25-27/h1-10,15,21H,11-14,16-17H2,(H,24,28)
• InChIKey: KGNKQELAWJLWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.841216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3493795
• LogD (pH = 7.4): 1.4603429
• Log P: 1.461949
• 摩尔折射率: 122.1957 cm^3
• 极化性: 42.76602 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.52
• LOG S: -1.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7