1-(2-methoxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 628531
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(ncc(c1)C(=O)NCCNc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-25-17-7-3-2-6-16(17)23-13-14(11-22-23)18(24)21-10-9-20-15-5-4-8-19-12-15/h2-8,11-13,20H,9-10H2,1H3,(H,21,24)
• InChIKey: YOTMHYSUCFSXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(3-pyridinylamino)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.293943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7560697
• LogD (pH = 7.4): 1.0271538
• Log P: 1.032536
• 摩尔折射率: 96.9839 cm^3
• 极化性: 36.284348 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 0.95
• LOG S: -2.47
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7