1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 461119
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(CCn2ncnc2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H27N7O/c1-14-16(15(2)21(3)20-14)4-5-17(25)23-9-6-22(7-10-23)8-11-24-13-18-12-19-24/h12-13H,4-11H2,1-3H3
• InChIKey: YSDZKLQDLDPNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2328231
• LogD (pH = 7.4): -0.21106271
• Log P: -0.1550553
• 摩尔折射率: 120.4434 cm^3
• 极化性: 36.465065 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.78
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6