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

• ChemBase编号: 485082
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: n1n(cc(c1)Cl)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C16H20ClN5O2/c17-14-11-20-22(12-14)5-4-19-16(23)15(13-2-1-3-18-10-13)21-6-8-24-9-7-21/h1-3,10-12,15H,4-9H2,(H,19,23)
• InChIKey: ZQEQXXIDNYCMES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1349325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31262192
• LogD (pH = 7.4): 0.41726488
• Log P: 0.41876835
• 摩尔折射率: 101.8643 cm^3
• 极化性: 35.20575 Å^3
• 极化表面积: 72.28 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: 0.44
• LOG S: -0.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6