1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 668623
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2CCC(Cn3c(ncc3)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H27N5O/c1-4-8-23-14(2)17(12-20-23)18(24)21-9-5-16(6-10-21)13-22-11-7-19-15(22)3/h7,11-12,16H,4-6,8-10,13H2,1-3H3
• InChIKey: GYARAECAXOSZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26404092
• LogD (pH = 7.4): 1.0324489
• Log P: 1.276744
• 摩尔折射率: 106.8867 cm^3
• 极化性: 35.602932 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5