N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 383779
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nn(cc1)CC)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-21-12-11-16(20-21)18(22)19-15-9-6-10-17(15)23-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15,17H,2,6,9-10,13H2,1H3,(H,19,22)/t15-,17-/m1/s1
• InChIKey: RALJUAQLHBVHNV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethylpyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.865477
• LogD (pH = 7.4): 2.8654783
• Log P: 2.8654783
• 摩尔折射率: 100.4516 cm^3
• 极化性: 34.184708 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.01
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6