N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 714290
• 分子式: C14H19ClN4O2
• 平均质量: 310.77926
• 单一同位素质量: 310.11965355
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H19ClN4O2/c1-7-12(15)13(18-17-7)14(21)16-11-6-19(8(2)20)5-10(11)9-3-4-9/h9-11H,3-6H2,1-2H3,(H,16,21)(H,17,18)/t10-,11+/m1/s1
• InChIKey: NUMBMMDBKZCHKB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-chloro-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-4-chloro-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.370562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.05251456
• LogD (pH = 7.4): -0.09493065
• Log P: -0.05191172
• 摩尔折射率: 79.615 cm^3
• 极化性: 30.08735 Å^3
• 极化表面积: 78.09 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: -0.12
• LOG S: -2.67
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3