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

• ChemBase编号: 767351
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2nccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CCn1cccn1
• InChI: InChI=1S/C19H26N8O/c1-15-20-8-13-26(15)14-17-22-23-19(24(17)2)16-4-10-25(11-5-16)18(28)6-12-27-9-3-7-21-27/h3,7-9,13,16H,4-6,10-12,14H2,1-2H3
• InChIKey: CUZKUASSGNWFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6852854
• LogD (pH = 7.4): -0.9023617
• Log P: -0.6800569
• 摩尔折射率: 117.8974 cm^3
• 极化性: 39.61039 Å^3
• 极化表面积: 86.66 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: 0
• Log P: -0.3
• LOG S: -3.04
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6