1-ethyl-5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 755087
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN2C(C1)CN(CC2)C)C(C)C
• InChI: InChI=1S/C17H29N5O/c1-5-22-16(10-15(18-22)13(2)3)17(23)21-9-8-20-7-6-19(4)11-14(20)12-21/h10,13-14H,5-9,11-12H2,1-4H3
• InChIKey: KNCMPMMMJPJSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-isopropyl-5-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazole
• 别名: 2-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2312267
• LogD (pH = 7.4): 0.5124605
• Log P: 1.104806
• 摩尔折射率: 104.0226 cm^3
• 极化性: 35.352333 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.03
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3