1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase编号: 541973
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C19H33N5O/c1-4-5-17-14-18(22(3)20-17)19(25)24-12-10-23(11-13-24)15-16-6-8-21(2)9-7-16/h14,16H,4-13,15H2,1-3H3
• InChIKey: XTVTZAYNVARNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-[(1-methyl-4-piperidinyl)methyl]-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9760368
• LogD (pH = 7.4): -0.9055582
• Log P: 1.2301005
• 摩尔折射率: 113.8493 cm^3
• 极化性: 39.03391 Å^3
• 极化表面积: 44.61 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: 0.49
• LOG S: -2.15
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5