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

• ChemBase编号: 790709
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(N1CCN(CC2OCCC2)CC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CCCO1)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H24N6O2/c25-18(21-15-3-5-16(6-4-15)24-14-19-13-20-24)23-9-7-22(8-10-23)12-17-2-1-11-26-17/h3-6,13-14,17H,1-2,7-12H2,(H,21,25)
• InChIKey: IHHKIDJRMRNXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.488911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5484044
• LogD (pH = 7.4): 0.83551264
• Log P: 0.98977023
• 摩尔折射率: 101.2317 cm^3
• 极化性: 38.037342 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.03
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4