N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 550934
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c1-12-4-9-21-16(10-12)18(14-2-3-14)22-19(25)17-11-15(23-24-17)13-5-7-20-8-6-13/h4-11,14,18H,2-3H2,1H3,(H,22,25)(H,23,24)
• InChIKey: BUXXZYXVRQWQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.329385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0965486
• LogD (pH = 7.4): 2.1752598
• Log P: 2.1813781
• 摩尔折射率: 94.8673 cm^3
• 极化性: 37.124054 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -0.95
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5