1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 723323
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(ncc1)C)CC1CN(C(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H25N5O/c1-14-18-7-9-21(14)12-16-5-3-8-22(13-16)17(23)6-2-4-15-10-19-20-11-15/h7,9-11,16H,2-6,8,12-13H2,1H3,(H,19,20)
• InChIKey: YOAYMQRWXFLGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02772579
• LogD (pH = 7.4): 0.74086714
• Log P: 0.98503566
• 摩尔折射率: 90.403 cm^3
• 极化性: 34.20723 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.21
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6