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

• ChemBase编号: 497031
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(C(=O)NCc2c(N3CCOCC3)nccc2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H19N5O2/c1-11-13(10-18-19-11)15(21)17-9-12-3-2-4-16-14(12)20-5-7-22-8-6-20/h2-4,10H,5-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: YLDZBKIMDHZLIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.844682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19190174
• LogD (pH = 7.4): 0.45178476
• Log P: 0.47391796
• 摩尔折射率: 84.5843 cm^3
• 极化性: 30.778658 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: 0.6
• LOG S: -3.48
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4