N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 472593
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C15H19N3O2S/c1-20-8-11-6-10(17-18-11)7-16-15(19)13-9-21-14-5-3-2-4-12(13)14/h6,9H,2-5,7-8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: DAFZMXHMSNNNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.318566
• LogD (pH = 7.4): 2.3185863
• Log P: 2.3186047
• 摩尔折射率: 83.7816 cm^3
• 极化性: 30.954313 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.34
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5