3,5-dimethyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase编号: 793788
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2sc3c(c2)CCCC3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N3OS/c1-12-9-13(2)21(19-12)15-7-8-20(11-15)18(22)17-10-14-5-3-4-6-16(14)23-17/h9-10,15H,3-8,11H2,1-2H3
• InChIKey: TYKSBZRGWANKMB-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-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-[1-(4,5,6,7-tetrahydro-1-benzothien-2-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): 3.2747586
• LogD (pH = 7.4): 3.2774925
• Log P: 3.2775276
• 摩尔折射率: 104.5402 cm^3
• 极化性: 34.8779 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: 3.41
• LOG S: -4.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2