N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 387050
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(16-14-5-1-2-6-15(14)21-22-16)20-12-13-4-3-7-19-17(13)23-8-10-25-11-9-23/h3-4,7H,1-2,5-6,8-12H2,(H,20,24)(H,21,22)
• InChIKey: QOJCQWPDBQFRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.423751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92300117
• LogD (pH = 7.4): 1.5666949
• Log P: 1.5887191
• 摩尔折射率: 96.9287 cm^3
• 极化性: 35.488197 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4