(3S,4R)-N,N-dimethyl-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 391028
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C18H26N4OS/c1-5-7-13-11-22(12-16(13)20(2)3)18(23)14-10-15(21(4)19-14)17-8-6-9-24-17/h6,8-10,13,16H,5,7,11-12H2,1-4H3/t13-,16-/m1/s1
• InChIKey: PYNGBTZEECMNHA-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46175796
• LogD (pH = 7.4): 1.1064166
• Log P: 2.7646303
• 摩尔折射率: 109.5689 cm^3
• 极化性: 38.715042 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5