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

• ChemBase编号: 454662
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n(nc1)C)C)CN(c1cc(C(=O)NCc2occc2)ncc1)C
• Canonical SMILES: CN(c1ccnc(c1)C(=O)NCc1ccco1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H21N5O2/c1-13-14(10-21-23(13)3)12-22(2)15-6-7-19-17(9-15)18(24)20-11-16-5-4-8-25-16/h4-10H,11-12H2,1-3H3,(H,20,24)
• InChIKey: VCABHJBXJOKYNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.398222
• LogD (pH = 7.4): 1.4595511
• Log P: 1.4603982
• 摩尔折射率: 107.602 cm^3
• 极化性: 35.328697 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6