4-(hydroxymethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-ol

• ChemBase编号: 648576
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H21N3O3S/c1-11-3-4-14(23-11)12-9-13(18-17-12)15(21)19-7-2-5-16(22,10-20)6-8-19/h3-4,9,20,22H,2,5-8,10H2,1H3,(H,17,18)
• InChIKey: RXUWNWMLWDDADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 8.965216
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0204471
• LogD (pH = 7.4): 1.0092249
• Log P: 1.0205969
• 摩尔折射率: 89.7559 cm^3
• 极化性: 34.779858 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.59
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3