4-[3-(cyclopropylmethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 462298
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1(c(nc(n1)CC1CC1)Cn1cncc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cn1cncc1)CC1CC1
• InChI: InChI=1S/C16H18N6/c1-12-9-17-5-4-14(12)22-16(10-21-7-6-18-11-21)19-15(20-22)8-13-2-3-13/h4-7,9,11,13H,2-3,8,10H2,1H3
• InChIKey: CFZPQHQECRLNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-5-(imidazol-1-ylmethyl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[3-(cyclopropylmethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3184806
• LogD (pH = 7.4): 1.4280224
• Log P: 1.9515017
• 摩尔折射率: 84.8679 cm^3
• 极化性: 32.111027 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.55
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5