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

• ChemBase编号: 848737
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCc2cn(nc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-25-14-18(13-24-25)4-5-20(28)26-11-2-3-19(16-26)21-23-10-12-27(21)15-17-6-8-22-9-7-17/h6-10,12-14,19H,2-5,11,15-16H2,1H3
• InChIKey: WATJIICARUBVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36875084
• LogD (pH = 7.4): 1.2528311
• Log P: 1.2845135
• 摩尔折射率: 118.8757 cm^3
• 极化性: 40.97247 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.97
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6