N-methyl-2-{5-methyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 659688
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-13-11-15(21-23(13)12-17(24)19-2)18(25)22-10-6-4-8-16(22)14-7-3-5-9-20-14/h3,5,7,9,11,16H,4,6,8,10,12H2,1-2H3,(H,19,24)
• InChIKey: OHGDDJHBSVIVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-methyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-methyl-2-{5-methyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]pyrazol-1-yl}acetamide
• 别名: N-methyl-2-(5-methyl-3-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.876949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81555635
• LogD (pH = 7.4): 0.82963896
• Log P: 0.8298217
• 摩尔折射率: 105.2352 cm^3
• 极化性: 35.669956 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -1.4
• LOG S: -0.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4