3,5-dimethyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase编号: 509336
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C18H23N3OS/c1-12-9-13(2)21(19-12)14-7-8-20(10-14)18(22)16-11-23-17-6-4-3-5-15(16)17/h9,11,14H,3-8,10H2,1-2H3
• InChIKey: FUUZZEZLPGCGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-pyrrolidinyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.142319
• LogD (pH = 7.4): 3.1450531
• Log P: 3.1450882
• 摩尔折射率: 104.7561 cm^3
• 极化性: 34.87211 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2