1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 602912
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)12-17-13-18(22(3)21-17)19(25)24-10-8-23(9-11-24)14-16-6-4-5-7-20-16/h4-7,13,15H,8-12,14H2,1-3H3
• InChIKey: FDVTWAIXSYWLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3422748
• LogD (pH = 7.4): 1.6131573
• Log P: 1.6179854
• 摩尔折射率: 110.0623 cm^3
• 极化性: 37.721256 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: 0.02
• LOG S: -1.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5