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

• ChemBase编号: 399043
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-18(17-11-16(22-23-17)13-8-9-13)21-12-14-5-4-10-20-19(14)25-15-6-2-1-3-7-15/h1-7,10-11,13H,8-9,12H2,(H,21,24)(H,22,23)
• InChIKey: XCSQQWYGWUMKLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.784275
• LogD (pH = 7.4): 2.7823956
• Log P: 2.784459
• 摩尔折射率: 94.5987 cm^3
• 极化性: 35.559475 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6