1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 615848
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H26N4OS/c1-3-20-13(2)15(12-17-20)16(21)19-8-6-18(7-9-19)14-4-10-22-11-5-14/h12,14H,3-11H2,1-2H3
• InChIKey: RLIVXRMZYVGQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1784064
• LogD (pH = 7.4): 0.5120608
• Log P: 0.9552474
• 摩尔折射率: 104.2347 cm^3
• 极化性: 35.049362 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3