1-(1-methyl-1H-pyrazole-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 382437
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5O/c1-13-4-3-5-17-15(13)12-20-6-8-21(9-7-20)16(22)14-10-18-19(2)11-14/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: UIXHSBIXMBJFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-methylpyrazole-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23064624
• LogD (pH = 7.4): 0.6391352
• Log P: 0.64791185
• 摩尔折射率: 96.858 cm^3
• 极化性: 32.203865 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.77
• LOG S: -0.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3