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

• ChemBase编号: 522135
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2oc(cc2)COC)CCC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H24N6O3/c1-23-17(11-24-9-7-20-13-24)21-22-18(23)14-4-3-8-25(10-14)19(26)16-6-5-15(28-16)12-27-2/h5-7,9,13-14H,3-4,8,10-12H2,1-2H3
• InChIKey: UEFHSASDKWOJOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80193394
• LogD (pH = 7.4): -0.3371723
• Log P: -0.27646288
• 摩尔折射率: 104.707 cm^3
• 极化性: 38.42566 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.16
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6