1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 535508
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(c2n(cnn2)C)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N6O/c1-12-15(13(2)22(4)20-12)5-6-16(24)23-9-7-14(8-10-23)17-19-18-11-21(17)3/h11,14H,5-10H2,1-4H3
• InChIKey: AWMWYVORJKGLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.010397401
• LogD (pH = 7.4): -0.0077487365
• Log P: -0.007714874
• 摩尔折射率: 106.5314 cm^3
• 极化性: 34.94334 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.02
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4