1-ethyl-3-(propan-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 761402
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCN(C1)Cc1cccs1)C(C)C
• InChI: InChI=1S/C19H28N4OS/c1-4-23-18(11-17(21-23)14(2)3)19(24)20-15-7-5-9-22(12-15)13-16-8-6-10-25-16/h6,8,10-11,14-15H,4-5,7,9,12-13H2,1-3H3,(H,20,24)
• InChIKey: BXFRNKIFMSZEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[1-(2-thienylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.502893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93897575
• LogD (pH = 7.4): 2.677185
• Log P: 3.2486873
• 摩尔折射率: 114.0883 cm^3
• 极化性: 39.117737 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6