2-[cyclopropyl({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl})methyl]-4-methylpyridine

• ChemBase编号: 728333
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(nnc(c1)c1oc(c2n[nH]cc2)cc1)C(c1nccc(c1)C)C1CC1
• Canonical SMILES: Cc1ccnc(c1)C(n1nnc(c1)c1ccc(o1)c1n[nH]cc1)C1CC1
• InChI: InChI=1S/C19H18N6O/c1-12-6-8-20-15(10-12)19(13-2-3-13)25-11-16(23-24-25)18-5-4-17(26-18)14-7-9-21-22-14/h4-11,13,19H,2-3H2,1H3,(H,21,22)
• InChIKey: AFYCGGZSIFWSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopropyl({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl})methyl]-4-methylpyridine
• IUPAC传统名: 2-[cyclopropyl({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3-triazol-1-yl})methyl]-4-methylpyridine
• 别名: 2-(cyclopropyl{4-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)-4-methylpyridine

理论计算性质

JChem

• Acid pKa: 13.0731735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3160808
• LogD (pH = 7.4): 3.462775
• Log P: 3.4650407
• 摩尔折射率: 107.4646 cm^3
• 极化性: 38.88819 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.63
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5