N-cyclopropyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]oxane-2-carboxamide

• ChemBase编号: 849585
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(ncc(c1)CN(C(=O)C1OCCCC1)C1CC1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)c1ccccc1)C1CCCCO1
• InChI: InChI=1S/C19H23N3O2/c23-19(18-8-4-5-11-24-18)21(16-9-10-16)13-15-12-20-22(14-15)17-6-2-1-3-7-17/h1-3,6-7,12,14,16,18H,4-5,8-11,13H2
• InChIKey: IBEVAAZHCGTJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]oxane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-phenylpyrazol-4-yl)methyl]oxane-2-carboxamide
• 别名: N-cyclopropyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.951853
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5810895
• LogD (pH = 7.4): 2.5811205
• Log P: 2.5811207
• 摩尔折射率: 92.7855 cm^3
• 极化性: 36.259045 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.59
• LOG S: -2.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5