4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine

• ChemBase编号: 436345
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCOCC2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H25N7O2/c1-21-15(13-24-6-2-5-18-24)19-20-16(21)14-3-7-22(8-4-14)17(25)23-9-11-26-12-10-23/h2,5-6,14H,3-4,7-13H2,1H3
• InChIKey: FQEZCIRSGLIWDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9248993
• LogD (pH = 7.4): -0.92461276
• Log P: -0.9246091
• 摩尔折射率: 108.9515 cm^3
• 极化性: 36.257442 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.83
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 3