1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 557226
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(Cc2ncccc2C)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H29N5O/c1-15-6-5-9-21-19(15)14-24-10-12-25(13-11-24)20(26)8-7-18-16(2)22-23(4)17(18)3/h5-6,9H,7-8,10-14H2,1-4H3
• InChIKey: XFOCXLNJULWYKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82938284
• LogD (pH = 7.4): 1.3887962
• Log P: 1.4035773
• 摩尔折射率: 115.2516 cm^3
• 极化性: 39.615494 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.22
• LOG S: -1.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5