1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 543728
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)Cc1nccn1C)CC(C)C
• InChI: InChI=1S/C19H30N6O/c1-5-25-17(13-16(21-25)12-15(2)3)19(26)24-10-8-23(9-11-24)14-18-20-6-7-22(18)4/h6-7,13,15H,5,8-12,14H2,1-4H3
• InChIKey: DXGXNULAWOLALV-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6911652
• LogD (pH = 7.4): 1.269338
• Log P: 1.2893664
• 摩尔折射率: 114.6685 cm^3
• 极化性: 39.043648 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.35
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6