2-{5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 324211
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n1(c(C2(CC2)Cn2cncc2)nc(n1)CCSC)c1nc(ccc1)C
• Canonical SMILES: CSCCc1nn(c(n1)C1(CC1)Cn1cncc1)c1cccc(n1)C
• InChI: InChI=1S/C18H22N6S/c1-14-4-3-5-16(20-14)24-17(21-15(22-24)6-11-25-2)18(7-8-18)12-23-10-9-19-13-23/h3-5,9-10,13H,6-8,11-12H2,1-2H3
• InChIKey: ANESPJIJXSFCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.541364
• LogD (pH = 7.4): 3.1160073
• Log P: 3.190978
• 摩尔折射率: 101.8113 cm^3
• 极化性: 38.113926 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.11
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7