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

• ChemBase编号: 568577
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)Cn2nccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)Cn1cccn1
• InChI: InChI=1S/C19H29N7O/c1-23-17(14-24-9-3-2-4-10-24)21-22-19(23)16-7-5-11-25(13-16)18(27)15-26-12-6-8-20-26/h6,8,12,16H,2-5,7,9-11,13-15H2,1H3
• InChIKey: WPCYOEVVWSHESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3327546
• LogD (pH = 7.4): -0.040669605
• Log P: 0.0778568
• 摩尔折射率: 116.8239 cm^3
• 极化性: 39.657536 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: 1.03
• LOG S: -2.79
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5