N-[(1S,2R)-2-aminocyclobutyl]-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 525141
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: Cc1cc(n(n1)CCOCC)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C13H22N4O2/c1-3-19-7-6-17-12(8-9(2)16-17)13(18)15-11-5-4-10(11)14/h8,10-11H,3-7,14H2,1-2H3,(H,15,18)/t10-,11+/m1/s1
• InChIKey: QWBAEBCZJLIWBF-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.510557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3901317
• LogD (pH = 7.4): -2.252429
• Log P: -0.43502623
• 摩尔折射率: 84.0288 cm^3
• 极化性: 27.907444 Å^3
• 极化表面积: 82.17 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: 4
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.62
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 6