1-(2,5-dimethylfuran-3-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 620149
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN3CCCC3)C)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(c1cc(oc1C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H29N5O2/c1-14-12-17(15(2)27-14)20(26)25-10-6-16(7-11-25)19-22-21-18(23(19)3)13-24-8-4-5-9-24/h12,16H,4-11,13H2,1-3H3
• InChIKey: LSIRPHLWHHVMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7618752
• LogD (pH = 7.4): 0.61661947
• Log P: 0.7684884
• 摩尔折射率: 107.4579 cm^3
• 极化性: 39.35498 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4