4-(thiophen-2-ylmethyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 478599
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: C(=O)(N1CCN(Cc2sccc2)CC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C19H22N6OS/c26-19(24-8-6-23(7-9-24)13-18-5-2-10-27-18)22-17-4-1-3-16(11-17)12-25-15-20-14-21-25/h1-5,10-11,14-15H,6-9,12-13H2,(H,22,26)
• InChIKey: AXGLHXGAEUEQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophen-2-ylmethyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(thiophen-2-ylmethyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-thienylmethyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.323964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8330922
• LogD (pH = 7.4): 2.1484795
• Log P: 2.2750504
• 摩尔折射率: 119.6338 cm^3
• 极化性: 40.045498 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.77
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5