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

• ChemBase编号: 517688
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CN2CCOCC2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C19H29N7O2/c1-2-26-17(14-25-7-3-6-20-25)21-22-19(26)16-4-8-24(9-5-16)18(27)15-23-10-12-28-13-11-23/h3,6-7,16H,2,4-5,8-15H2,1H3
• InChIKey: PJZCIRONGYHIJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2357484
• LogD (pH = 7.4): -0.79978776
• Log P: -0.7901093
• 摩尔折射率: 118.659 cm^3
• 极化性: 40.297817 Å^3
• 极化表面积: 81.31 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: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.51
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 6