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

• ChemBase编号: 719243
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CN2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-15-20-7-11-25(15)13-17-21-22-19(23(17)2)16-6-5-10-26(12-16)18(27)14-24-8-3-4-9-24/h7,11,16H,3-6,8-10,12-14H2,1-2H3
• InChIKey: KNYQDSWWBGZCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9764013
• LogD (pH = 7.4): -1.437881
• Log P: -0.56630117
• 摩尔折射率: 105.6117 cm^3
• 极化性: 39.511333 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5