N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 638454
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N[C@@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C13H22N4O/c1-4-17-9(3)12(8(2)16-17)13(18)15-11-6-5-10(14)7-11/h10-11H,4-7,14H2,1-3H3,(H,15,18)/t10-,11-/m1/s1
• InChIKey: IXMSVYHZXVVNOK-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0677688
• LogD (pH = 7.4): -2.5181699
• Log P: -0.048530784
• 摩尔折射率: 83.1229 cm^3
• 极化性: 27.114326 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.44
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3