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

• ChemBase编号: 518682
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCn2ncc(c2)C)CCC1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-15-10-21-27(11-15)8-5-18(28)26-7-3-4-16(12-26)19-23-22-17(24(19)2)13-25-9-6-20-14-25/h6,9-11,14,16H,3-5,7-8,12-13H2,1-2H3
• InChIKey: DJEQBCAPHYZOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(4-methyl-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): -0.6593869
• LogD (pH = 7.4): -0.19450377
• Log P: -0.13379282
• 摩尔折射率: 118.3439 cm^3
• 极化性: 39.610203 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: 0.12
• LOG S: -3.4
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6