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

• ChemBase编号: 736234
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(nn(c(c1)C)CC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H20N4O/c1-3-16-8(2)6-11(15-16)12(17)14-10-5-4-9(13)7-10/h6,9-10H,3-5,7,13H2,1-2H3,(H,14,17)/t9-,10-/m1/s1
• InChIKey: TYRCEVKWYHFKSO-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.360717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.812832
• LogD (pH = 7.4): -2.2636867
• Log P: 0.20594938
• 摩尔折射率: 78.1594 cm^3
• 极化性: 25.359068 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: -0.6
• LOG S: -1.72
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3