N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 711367
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1nn(c(c1)c1cccs1)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H21N3OS/c1-20-15(16-6-3-9-22-16)10-14(19-20)17(21)18-13-8-7-11-4-2-5-12(11)13/h3,6,9-13H,2,4-5,7-8H2,1H3,(H,18,21)/t11-,12-,13-/m0/s1
• InChIKey: MYEMJWQXEIJWLD-AVGNSLFASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-methyl-5-(thiophen-2-yl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-5-(2-thienyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.193183
• LogD (pH = 7.4): 3.1931837
• Log P: 3.1931837
• 摩尔折射率: 98.7003 cm^3
• 极化性: 34.617252 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.91
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3