2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 619782
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H30N4O2/c1-14-7-9-18(10-8-14)19-11-25(12-20(19)24(5)6)21(28)13-26-16(3)22(17(4)27)15(2)23-26/h7-10,19-20H,11-13H2,1-6H3/t19-,20+/m0/s1
• InChIKey: WCENXBDZRHPPHW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81057966
• LogD (pH = 7.4): 0.9284934
• Log P: 1.5014731
• 摩尔折射率: 122.9439 cm^3
• 极化性: 42.497276 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.46
• LOG S: -4.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5