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

• ChemBase编号: 690933
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(ncc2c1cccc2)CC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H21N5O2/c25-18(14-24-17-6-2-1-4-15(17)13-22-24)21-12-16-5-3-7-20-19(16)23-8-10-26-11-9-23/h1-7,13H,8-12,14H2,(H,21,25)
• InChIKey: UUEYJOKLMSOKCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63983023
• LogD (pH = 7.4): 1.2835157
• Log P: 1.3055022
• 摩尔折射率: 110.3649 cm^3
• 极化性: 38.53022 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5