N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 571807
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C)Cl)C
• InChI: InChI=1S/C18H25ClN4O2/c1-5-15-14(18(19)22(4)21-15)9-23-8-13(16(10-23)20-12(3)24)17-7-6-11(2)25-17/h6-7,13,16H,5,8-10H2,1-4H3,(H,20,24)/t13-,16-/m1/s1
• InChIKey: GTURJZKJTMMVKT-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.546574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48105434
• LogD (pH = 7.4): 1.1259823
• Log P: 1.4416358
• 摩尔折射率: 109.3338 cm^3
• 极化性: 37.55896 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.66
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5