N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 550115
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C15H19N5O/c1-10-13(15(21)19-12-6-5-11(16)8-12)9-18-20(10)14-4-2-3-7-17-14/h2-4,7,9,11-12H,5-6,8,16H2,1H3,(H,19,21)/t11-,12-/m1/s1
• InChIKey: NDVOZCQKZKKHBL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.735361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5207927
• LogD (pH = 7.4): -1.9715961
• Log P: 0.49803466
• 摩尔折射率: 81.3977 cm^3
• 极化性: 30.451092 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.09
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3