1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-4-ylmethyl)piperazine

• ChemBase编号: 642210
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2CCN(Cc3ccncc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N5O/c1-3-8-23-14-17(15(2)20-23)18(24)22-11-9-21(10-12-22)13-16-4-6-19-7-5-16/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: VTOBAYNNKCQPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(pyridin-4-ylmethyl)piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(4-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21997344
• LogD (pH = 7.4): 1.0322591
• Log P: 1.063719
• 摩尔折射率: 106.2031 cm^3
• 极化性: 35.878353 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: 0.29
• LOG S: -1.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5