3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 628792
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2nc([nH]n2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H25N7O/c1-15-23-18(25-24-15)5-6-19(28)26-11-7-16(8-12-26)20-22-10-13-27(20)14-17-4-2-3-9-21-17/h2-4,9-10,13,16H,5-8,11-12,14H2,1H3,(H,23,24,25)
• InChIKey: FIJNHBCVGLTZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-[(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 9.131861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20177251
• LogD (pH = 7.4): 0.9517172
• Log P: 0.9889632
• 摩尔折射率: 106.5154 cm^3
• 极化性: 40.10802 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.78
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6