N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 537912
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@@H]1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H23N3O2/c1-9(2)12-7-13(17(3)16-12)14(19)15-11-6-4-5-10(11)8-18/h7,9-11,18H,4-6,8H2,1-3H3,(H,15,19)/t10-,11-/m0/s1
• InChIKey: PBPYNGNRXVBGGB-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(hydroxymethyl)cyclopentyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.480433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.094792
• LogD (pH = 7.4): 1.0948675
• Log P: 1.0948684
• 摩尔折射率: 85.3216 cm^3
• 极化性: 28.14173 Å^3
• 极化表面积: 67.15 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: 0.23
• LOG S: -2.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4