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

• ChemBase编号: 795021
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(n(c(nn1)C1CN(C(=O)N2CCOCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCOCC1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H25N7O2/c1-21-15(13-24-7-3-5-18-24)19-20-16(21)14-4-2-6-23(12-14)17(25)22-8-10-26-11-9-22/h3,5,7,14H,2,4,6,8-13H2,1H3
• InChIKey: HUWDWRGHSOPICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine
• 别名: 4-({3-[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): -0.76898557
• LogD (pH = 7.4): -0.76870525
• Log P: -0.7687017
• 摩尔折射率: 108.7975 cm^3
• 极化性: 36.257366 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: -0.3
• LOG S: -2.87
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 3