3-(2-methoxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 515192
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCCNc1cnccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-25-17-7-3-2-6-14(17)15-11-16(23-22-15)18(24)21-10-9-20-13-5-4-8-19-12-13/h2-8,11-12,20H,9-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: VJJUJOPCJXNAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methoxyphenyl)-N-[2-(pyridin-3-ylamino)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-methoxyphenyl)-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.183638
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9274216
• LogD (pH = 7.4): 1.1916806
• Log P: 1.2039783
• 摩尔折射率: 96.9513 cm^3
• 极化性: 36.964615 Å^3
• 极化表面积: 91.93 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: 3
• Log P: -0.59
• LOG S: -2.47
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7