N-(1-benzothiophen-5-ylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 498898
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1n(cc(c1)CCC(=O)NCc1cc2c(scc2)cc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H17N3OS/c1-19-11-13(10-18-19)3-5-16(20)17-9-12-2-4-15-14(8-12)6-7-21-15/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,17,20)
• InChIKey: CKXPFHFEHFQXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-(1-benzothien-5-ylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.474332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.500551
• LogD (pH = 7.4): 2.5006528
• Log P: 2.5006542
• 摩尔折射率: 95.5416 cm^3
• 极化性: 33.222095 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.98
• LOG S: -3.93
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5