N-[3-(cyclohexyloxy)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 703600
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCCOC1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c23-18(20-9-4-12-24-15-5-2-1-3-6-15)17-13-16(21-22-17)14-7-10-19-11-8-14/h7-8,10-11,13,15H,1-6,9,12H2,(H,20,23)(H,21,22)
• InChIKey: BAULUVQFNYUGSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.339568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8904347
• LogD (pH = 7.4): 1.8944509
• Log P: 1.8994054
• 摩尔折射率: 93.1284 cm^3
• 极化性: 36.564445 Å^3
• 极化表面积: 79.9 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: 1.24
• LOG S: -2.65
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7