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

• ChemBase编号: 461856
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(nnc1C1CCN(C(=O)c2oc(cc2)CO)CC1)Cn1cncc1)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H22N6O3/c1-22-16(10-23-9-6-19-12-23)20-21-17(22)13-4-7-24(8-5-13)18(26)15-3-2-14(11-25)27-15/h2-3,6,9,12-13,25H,4-5,7-8,10-11H2,1H3
• InChIKey: XXPOKIVOBKYJOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6009759
• LogD (pH = 7.4): -1.1362066
• Log P: -1.0754969
• 摩尔折射率: 100.1098 cm^3
• 极化性: 36.52762 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: -1.15
• LOG S: -2.23
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 5