3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine

• ChemBase编号: 403672
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(c(nn1)C1CN(Cc2oc(cc2)CCC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCCc1ccc(o1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H28N6O/c1-3-6-17-8-9-18(27-17)14-25-11-4-7-16(13-25)20-23-22-19(24(20)2)15-26-12-5-10-21-26/h5,8-10,12,16H,3-4,6-7,11,13-15H2,1-2H3
• InChIKey: PBDPTROQPASQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-propyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84191674
• LogD (pH = 7.4): 0.90372443
• Log P: 2.06047
• 摩尔折射率: 118.2599 cm^3
• 极化性: 39.86516 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.05
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7