(3S,4R)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 668377
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O2/c1-5-6-15-12-24(13-19(15)23(2)3)20(25)18-11-17(21-22-18)14-7-9-16(26-4)10-8-14/h7-11,15,19H,5-6,12-13H2,1-4H3,(H,21,22)/t15-,19-/m1/s1
• InChIKey: NSUKAVZGZPQBJS-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 9.582271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5194932
• LogD (pH = 7.4): 1.0457222
• Log P: 2.2452464
• 摩尔折射率: 103.9262 cm^3
• 极化性: 40.817307 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6