N-[(1R,3R)-3-aminocyclopentyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 622863
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@@H]1CC[C@H](C1)N)C)C
• InChI: InChI=1S/C14H24N4O/c1-9(2)6-12-8-13(18(3)17-12)14(19)16-11-5-4-10(15)7-11/h8-11H,4-7,15H2,1-3H3,(H,16,19)/t10-,11-/m1/s1
• InChIKey: HLYNXBZRBLUIQU-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.546294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2716405
• LogD (pH = 7.4): -1.722413
• Log P: 0.7472247
• 摩尔折射率: 86.8786 cm^3
• 极化性: 29.031284 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.68
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4