N-[(1R,3R)-3-aminocyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 702543
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@H]1C[C@H](N)CC1)C)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C13H22N4O/c1-8-9(2)16-17-12(8)5-6-13(18)15-11-4-3-10(14)7-11/h10-11H,3-7,14H2,1-2H3,(H,15,18)(H,16,17)/t10-,11-/m1/s1
• InChIKey: SBAHOJLJQFZOQS-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.429153
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8673306
• LogD (pH = 7.4): -2.3179586
• Log P: 0.15168643
• 摩尔折射率: 71.8366 cm^3
• 极化性: 27.402983 Å^3
• 极化表面积: 83.8 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: 3
• Log P: -0.11
• LOG S: -2.24
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4