3,5-dimethyl-1-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 837171
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-11-8-12(2)23(21-11)14-6-7-22(10-14)18(24)16-9-15(19-20-16)17-5-4-13(3)25-17/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,20)
• InChIKey: SVAQPWXTDDWWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 8.963474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4573028
• LogD (pH = 7.4): 2.4487703
• Log P: 2.4602222
• 摩尔折射率: 110.5053 cm^3
• 极化性: 37.919964 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3