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

• ChemBase编号: 639296
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(NCc1csc2c1CCCC2)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N3OS/c20-16(7-3-4-12-8-18-19-9-12)17-10-13-11-21-15-6-2-1-5-14(13)15/h8-9,11H,1-7,10H2,(H,17,20)(H,18,19)
• InChIKey: AHDBFASNUBERQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.292369
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3105137
• LogD (pH = 7.4): 3.3106556
• Log P: 3.3106575
• 摩尔折射率: 86.1126 cm^3
• 极化性: 32.27366 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.83
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6