[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 518378
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H21N3O2S/c21-16(15-2-1-9-23-15)12-5-7-20(8-6-12)17(22)14-10-13(18-19-14)11-3-4-11/h1-2,9-12,16,21H,3-8H2,(H,18,19)
• InChIKey: IVJQCKQFIIBOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8822545
• LogD (pH = 7.4): 1.880191
• Log P: 1.8823717
• 摩尔折射率: 90.2004 cm^3
• 极化性: 33.915718 Å^3
• 极化表面积: 69.22 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: -2.1
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4