3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 367357
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N5O/c1-13-5-4-8-19-18(13)23-11-9-22(10-12-23)17(24)7-6-16-14(2)20-21-15(16)3/h4-5,8H,6-7,9-12H2,1-3H3,(H,20,21)
• InChIKey: FIKYFGYBMUJVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7969567
• LogD (pH = 7.4): 1.8444228
• Log P: 1.959534
• 摩尔折射率: 96.7572 cm^3
• 极化性: 35.632328 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.71
• LOG S: -3.05
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4