N-[(3R,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-propoxyacetamide

• ChemBase编号: 539337
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@@H]([C@@H](NC(=O)COCCC)C1)C1CC1
• Canonical SMILES: CCCOCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H27ClN4O2/c1-3-6-24-10-16(23)19-14-8-22(7-13(14)12-4-5-12)9-15-17(18)11(2)20-21-15/h12-14H,3-10H2,1-2H3,(H,19,23)(H,20,21)/t13-,14+/m1/s1
• InChIKey: YRDYDNVXTWKHIB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.030722499
• LogD (pH = 7.4): 1.2100356
• Log P: 1.2967014
• 摩尔折射率: 95.0119 cm^3
• 极化性: 36.746582 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8