3-(5-methylfuran-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 389867
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H19N5O2/c1-11-10-18-6-5-13(11)19-7-8-20-17(23)15-9-14(21-22-15)16-4-3-12(2)24-16/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: BRLCGRSHGLQFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.58118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15002418
• LogD (pH = 7.4): 0.18175024
• Log P: 0.32157513
• 摩尔折射率: 93.0699 cm^3
• 极化性: 34.84985 Å^3
• 极化表面积: 95.84 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: 3
• Log P: 1.44
• LOG S: -2.8
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 6