{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 566656
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H22N4O2S/c1-22-8-2-4-16(22)14-12-15(21-20-14)19(25)23-9-6-13(7-10-23)18(24)17-5-3-11-26-17/h2-5,8,11-13,18,24H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: GFGWYAYJSPXEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: (1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 9.348222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2277715
• LogD (pH = 7.4): 2.2230961
• Log P: 2.2278423
• 摩尔折射率: 102.5069 cm^3
• 极化性: 39.574417 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4