N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 864083
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-13-8-9-17(26-13)16(23(3)4)12-21-19(25)15-11-22-24(14(15)2)18-7-5-6-10-20-18/h5-11,16H,12H2,1-4H3,(H,21,25)
• InChIKey: HFTRIBROJPZWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6025715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28852347
• LogD (pH = 7.4): 1.3764483
• Log P: 1.7724198
• 摩尔折射率: 101.5436 cm^3
• 极化性: 37.562756 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6