3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

• ChemBase编号: 355833
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c2c(sc1)CCCC2)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H23N3OS/c1-11-12(2)19-20-15(11)7-8-17(21)18-9-13-10-22-16-6-4-3-5-14(13)16/h10H,3-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: JIKCFCRDIHURBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.36615
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4527488
• LogD (pH = 7.4): 3.4529846
• Log P: 3.4529877
• 摩尔折射率: 91.2787 cm^3
• 极化性: 33.957893 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.29
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5