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

• ChemBase编号: 636984
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-18(17-12-16(21-22-17)14-6-7-14)20-13-19(8-10-24-11-9-19)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,20,23)(H,21,22)
• InChIKey: XOIMNGRJJXKFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7161875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1163867
• LogD (pH = 7.4): 2.1144636
• Log P: 2.1165054
• 摩尔折射率: 93.3753 cm^3
• 极化性: 35.298965 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.87
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5