2-[(cyclopropylmethyl)sulfanyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 656337
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CSCC2CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CSCC1CC1
• InChI: InChI=1S/C15H23N3OS/c1-11-7-12(2)18(16-11)14-5-6-17(8-14)15(19)10-20-9-13-3-4-13/h7,13-14H,3-6,8-10H2,1-2H3
• InChIKey: PHWLDIBZHXUCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{[(cyclopropylmethyl)thio]acetyl}-3-pyrrolidinyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.24
• LOG S: -3.25
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): 1.2133832
• LogD (pH = 7.4): 1.216117
• Log P: 1.2161521
• 摩尔折射率: 94.0309 cm^3
• 极化性: 31.893383 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0