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

• ChemBase编号: 675259
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cc3c(scc3)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N3OS/c1-12-9-13(2)21(19-12)16-5-7-20(11-16)18(22)15-3-4-17-14(10-15)6-8-23-17/h3-4,6,8-10,16H,5,7,11H2,1-2H3
• InChIKey: DKMZTEUJVNJQBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6532083
• LogD (pH = 7.4): 2.6559424
• Log P: 2.6559772
• 摩尔折射率: 103.5701 cm^3
• 极化性: 35.885956 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: 3.57
• LOG S: -4.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2