N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 793269
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)CC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-7-23-18(9-15(21-23)8-12(2)3)19(25)22-10-16(13(4)5)17(11-22)20-14(6)24/h9,12-13,16-17H,7-8,10-11H2,1-6H3,(H,20,24)/t16-,17+/m0/s1
• InChIKey: AALGSRXDPQWWIE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.371092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.720298
• LogD (pH = 7.4): 1.7203761
• Log P: 1.7203771
• 摩尔折射率: 110.3535 cm^3
• 极化性: 37.92845 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6