1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 505216
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H25N5O2/c1-4-8-23-13(2)15(11-20-23)18(25)22-9-5-6-14(12-22)16(24)17-19-7-10-21(17)3/h7,10-11,14H,4-6,8-9,12H2,1-3H3
• InChIKey: CLFVGXWNZPDOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.689773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.227763
• LogD (pH = 7.4): 1.2437892
• Log P: 1.243998
• 摩尔折射率: 107.6292 cm^3
• 极化性: 35.768654 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5