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

• ChemBase编号: 791848
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-7-26-20(12-19(23-26)15(2)3)22(27)25-13-18(21(14-25)24(4)5)16-8-10-17(28-6)11-9-16/h8-12,15,18,21H,7,13-14H2,1-6H3/t18-,21+/m0/s1
• InChIKey: XTFIYTPSHSZURL-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10438289
• LogD (pH = 7.4): 1.6465017
• Log P: 2.7731023
• 摩尔折射率: 123.8125 cm^3
• 极化性: 42.97891 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6