4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-(furan-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 829475
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1)CC)C)CN(c1cc(C(=O)NCc2cocc2)ncc1)C
• Canonical SMILES: CCn1ncc(c1C)CN(c1ccnc(c1)C(=O)NCc1cocc1)C
• InChI: InChI=1S/C19H23N5O2/c1-4-24-14(2)16(11-22-24)12-23(3)17-5-7-20-18(9-17)19(25)21-10-15-6-8-26-13-15/h5-9,11,13H,4,10,12H2,1-3H3,(H,21,25)
• InChIKey: MEZMOIPQDCFBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-(furan-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(1-ethyl-5-methylpyrazol-4-yl)methyl](methyl)amino}-N-(furan-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N-(3-furylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.44238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8345567
• LogD (pH = 7.4): 1.8963513
• Log P: 1.897205
• 摩尔折射率: 112.4731 cm^3
• 极化性: 37.16409 Å^3
• 极化表面积: 76.19 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: 2.57
• LOG S: -3.97
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7