2-ethyl-4-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 523392
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)c2cnc(c3cn(nc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)c1cnn(c1)C
• InChI: InChI=1S/C19H27N5O/c1-5-17-13-23(8-9-24(17)14(2)3)19(25)15-6-7-18(20-10-15)16-11-21-22(4)12-16/h6-7,10-12,14,17H,5,8-9,13H2,1-4H3
• InChIKey: DBIROHYARXHDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]piperazine
• 别名: 2-ethyl-1-isopropyl-4-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25534743
• LogD (pH = 7.4): 1.4870715
• Log P: 2.0741014
• 摩尔折射率: 110.6008 cm^3
• 极化性: 39.167538 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4