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

• ChemBase编号: 475169
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C(CC(=O)NCc2ccncc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1ncc(c1)Cl)NCc1ccncc1
• InChI: InChI=1S/C18H22ClN5O3/c19-15-11-22-23(12-15)6-3-18(26)24-7-8-27-13-16(24)9-17(25)21-10-14-1-4-20-5-2-14/h1-2,4-5,11-12,16H,3,6-10,13H2,(H,21,25)
• InChIKey: LBJOKUUSXNKOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]morpholin-3-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-{4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-morpholinyl}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.646672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26934907
• LogD (pH = 7.4): -0.16126834
• Log P: -0.15964708
• 摩尔折射率: 110.8691 cm^3
• 极化性: 38.614677 Å^3
• 极化表面积: 89.35 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: 0.11
• LOG S: -2.16
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7