2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 714980
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(ncc(c1)CN(c1cc(C(=O)NC(C)C)ccn1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1nccc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H25N5O2/c1-15(2)24-21(27)17-8-9-22-20(10-17)25(3)13-16-12-23-26(14-16)18-6-5-7-19(11-18)28-4/h5-12,14-15H,13H2,1-4H3,(H,24,27)
• InChIKey: ZDXNMLQJGOQKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-2-({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)pyridine-4-carboxamide
• 别名: N-isopropyl-2-[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.41908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8993556
• LogD (pH = 7.4): 2.9575953
• Log P: 2.9583945
• 摩尔折射率: 111.2232 cm^3
• 极化性: 41.79444 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7