N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 748770
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1n(c(c(c1C)CCC(=O)NC1CN(C(=O)c2sccc2)CCC1)C)C
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)c1cccs1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-16(14(2)22(3)21-13)8-9-18(24)20-15-6-4-10-23(12-15)19(25)17-7-5-11-26-17/h5,7,11,15H,4,6,8-10,12H2,1-3H3,(H,20,24)
• InChIKey: SJCMCPOPSOJZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2-thienylcarbonyl)piperidin-3-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.190601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7067267
• LogD (pH = 7.4): 1.7092152
• Log P: 1.709247
• 摩尔折射率: 114.392 cm^3
• 极化性: 38.765434 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.8
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5