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

• ChemBase编号: 789724
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2oc(cc2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H25N7O/c1-14-2-5-17(27-14)10-24-8-6-15(7-9-24)19-23-22-18(26(19)16-3-4-16)11-25-13-20-12-21-25/h2,5,12-13,15-16H,3-4,6-11H2,1H3
• InChIKey: BWJDMASUSVSRNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0421684
• LogD (pH = 7.4): -0.27297372
• Log P: 0.7165164
• 摩尔折射率: 115.6742 cm^3
• 极化性: 38.279472 Å^3
• 极化表面积: 77.8 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: 0.33
• LOG S: -2.46
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6