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

• ChemBase编号: 627266
• 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)CCn2c(ncc2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1)CCn1ccnc1C
• InChI: InChI=1S/C19H26N8O/c1-15-21-7-11-26(15)9-5-18(28)27-8-3-4-16(12-27)19-23-22-17(24(19)2)13-25-10-6-20-14-25/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3
• InChIKey: JJPUBEOWRZZTAT-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-(2-methyl-1H-imidazol-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-(2-methylimidazol-1-yl)propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(2-methyl-1H-imidazol-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): -2.3847444
• LogD (pH = 7.4): -1.1512272
• Log P: -0.8468035
• 摩尔折射率: 106.6915 cm^3
• 极化性: 39.61602 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: -0.63
• LOG S: -2.76
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6