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

• ChemBase编号: 339206
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)Cc1cccnc1)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-25-19(13-18(22-25)12-16(2)3)20(26)24-10-8-23(9-11-24)15-17-6-5-7-21-14-17/h5-7,13-14,16H,4,8-12,15H2,1-3H3
• InChIKey: NYEDJHROHNOEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.56141 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.123032
• LogD (pH = 7.4): 1.8673377
• Log P: 1.8933214
• 摩尔折射率: 115.3331 cm^3

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -0.96