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

• ChemBase编号: 566052
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-24-19(10-18(22-24)13(2)3)20(25)23-11-16(17(21)12-23)14-6-8-15(26-4)9-7-14/h6-10,13,16-17H,5,11-12,21H2,1-4H3/t16-,17+/m1/s1
• InChIKey: ZSDRHJWFEYUWHY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95072305
• LogD (pH = 7.4): 0.35350248
• Log P: 1.957474
• 摩尔折射率: 113.7432 cm^3
• 极化性: 39.296486 Å^3
• 极化表面积: 73.38 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: 0.99
• LOG S: -2.65
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5