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

• ChemBase编号: 572456
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(C2(CC2)Cn2cncc2)n(nc(n1)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)C1(CC1)Cn1cncc1)c1ccnc(c1)C
• InChI: InChI=1S/C16H18N6/c1-12-9-14(3-6-18-12)22-15(19-13(2)20-22)16(4-5-16)10-21-8-7-17-11-21/h3,6-9,11H,4-5,10H2,1-2H3
• InChIKey: BRZDKIAMIYFZMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.548877
• LogD (pH = 7.4): 0.7849767
• Log P: 1.5926389
• 摩尔折射率: 84.4166 cm^3
• 极化性: 32.03315 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.39
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4