N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 424427
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n[nH]c(c1)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1n[nH]c(c1)C)CC
• InChI: InChI=1S/C15H21N5O/c1-4-20(5-2)14-12(7-6-8-16-14)10-17-15(21)13-9-11(3)18-19-13/h6-9H,4-5,10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: LWDQOIVLTJCYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.00624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1582631
• LogD (pH = 7.4): 1.8343685
• Log P: 1.8600758
• 摩尔折射率: 85.1932 cm^3
• 极化性: 30.787859 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.16
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3