3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 414416
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1[nH]c(c(c1CCC(=O)NC1CN(Cc2sccc2)CCC1)C)C
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1cccs1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H26N4OS/c1-13-14(2)20-21-17(13)7-8-18(23)19-15-5-3-9-22(11-15)12-16-6-4-10-24-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: YHAJIRNIOMKMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(2-thienylmethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.319585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0486936
• LogD (pH = 7.4): 1.7218817
• Log P: 2.4849424
• 摩尔折射率: 98.8728 cm^3
• 极化性: 37.48985 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6