3-(2-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 444448
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(n[nH]1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C22H22N6O2/c1-14(17-13-24-28(15(17)2)21-10-6-7-11-23-21)25-22(29)19-12-18(26-27-19)16-8-4-5-9-20(16)30-3/h4-14H,1-3H3,(H,25,29)(H,26,27)
• InChIKey: WKMKRKWHNSZJKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.176292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9501393
• LogD (pH = 7.4): 2.9433317
• Log P: 2.9503648
• 摩尔折射率: 115.5248 cm^3
• 极化性: 43.992195 Å^3
• 极化表面积: 97.72 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: 6
• 质子供体: 2
• Log P: 3.53
• LOG S: -6.53
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5