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

• ChemBase编号: 682403
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)Cn2ncnc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)Cn1cncn1
• InChI: InChI=1S/C17H26N8O/c1-22-15(10-23-6-2-3-7-23)20-21-17(22)14-5-4-8-24(9-14)16(26)11-25-13-18-12-19-25/h12-14H,2-11H2,1H3
• InChIKey: WNFNGFXOHNVMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-1,2,4-triazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5826368
• LogD (pH = 7.4): -1.2047462
• Log P: -1.0532315
• 摩尔折射率: 111.397 cm^3
• 极化性: 36.96447 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.65
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5