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

• ChemBase编号: 728991
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2oc(cc2)CO)CCC1)C)Cn1nccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H22N6O3/c1-22-16(11-24-9-3-7-19-24)20-21-17(22)13-4-2-8-23(10-13)18(26)15-6-5-14(12-25)27-15/h3,5-7,9,13,25H,2,4,8,10-12H2,1H3
• InChIKey: WBCZJWSLOWDDOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5972191
• LogD (pH = 7.4): -0.5969392
• Log P: -0.5969354
• 摩尔折射率: 111.0077 cm^3
• 极化性: 36.521557 Å^3
• 极化表面积: 102.21 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: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.6
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 5