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

• ChemBase编号: 539770
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCn2nccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1)CCn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-23-16(13-24-11-7-19-14-24)21-22-18(23)15-4-2-8-25(12-15)17(27)5-10-26-9-3-6-20-26/h3,6-7,9,11,14-15H,2,4-5,8,10,12-13H2,1H3
• InChIKey: HEDLGOWKKXBEER-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-(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-(pyrazol-1-yl)propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): -0.7079253
• Log P: -0.6472142
• 摩尔折射率: 113.3027 cm^3
• 极化性: 37.851456 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1728202

Provided by Chembridge

• Log P: -0.34
• LOG S: -2.91
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0