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

• ChemBase编号: 658412
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)c2oc(cc2)CO)CC1)CN1CCCC1)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-22-17(12-23-8-2-3-9-23)20-21-18(22)14-6-10-24(11-7-14)19(26)16-5-4-15(13-25)27-16/h4-5,14,25H,2-3,6-13H2,1H3
• InChIKey: GWLXNCISYJPRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• 别名: [5-({4-[4-methyl-5-(pyrrolidin-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: 13.641053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0883453
• LogD (pH = 7.4): -0.7098509
• Log P: -0.5579818
• 摩尔折射率: 103.7294 cm^3
• 极化性: 38.316116 Å^3
• 极化表面积: 87.63 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: -0.18
• LOG S: -3.08
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5