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

• ChemBase编号: 685407
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cncc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1cncc1)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-2-26-17(13-23-8-3-4-9-23)21-22-19(26)16-5-10-25(11-6-16)18(27)14-24-12-7-20-15-24/h7,12,15-16H,2-6,8-11,13-14H2,1H3
• InChIKey: QHWCCAZEWNELPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5611935
• LogD (pH = 7.4): -0.7054986
• Log P: -0.4884654
• 摩尔折射率: 106.0736 cm^3
• 极化性: 39.66301 Å^3
• 极化表面积: 72.08 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: 0.57
• LOG S: -2.4
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6