N-[(2S)-oxolan-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 790275
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NC[C@@H]1CCCO1
• InChI: InChI=1S/C15H17N3O2/c19-15(16-10-12-7-4-8-20-12)14-9-13(17-18-14)11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: HMKPXYOGKIEWHZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-oxolan-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2S)-oxolan-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-phenyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.068683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7232959
• LogD (pH = 7.4): 1.7144248
• Log P: 1.723412
• 摩尔折射率: 76.6169 cm^3
• 极化性: 30.088926 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.37
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4