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

• ChemBase编号: 537450
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H27N5O/c1-14-6-5-8-20-19(14)23-12-10-22(11-13-23)18(25)7-9-24-17(4)15(2)16(3)21-24/h5-6,8H,7,9-13H2,1-4H3
• InChIKey: YBXZIMNCLXHZBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0674639
• LogD (pH = 7.4): 2.1142087
• Log P: 2.2293105
• 摩尔折射率: 111.8898 cm^3
• 极化性: 37.396297 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4