4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]thiomorpholine

• ChemBase编号: 505997
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)N1CCSCC1
• InChI: InChI=1S/C16H19N3OS/c1-12-11-13(2)19(17-12)15-5-3-14(4-6-15)16(20)18-7-9-21-10-8-18/h3-6,11H,7-10H2,1-2H3
• InChIKey: AKPVLBBKFIJGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]thiomorpholine
• IUPAC传统名: 4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]thiomorpholine
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0478323
• LogD (pH = 7.4): 2.0491304
• Log P: 2.049147
• 摩尔折射率: 88.3928 cm^3
• 极化性: 33.45986 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: 1.59
• LOG S: -2.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2