2-butyl-5-chloro-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-imidazole

• ChemBase编号: 609953
• 分子式: C14H20ClN5
• 平均质量: 293.7951
• 单一同位素质量: 293.14072335
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1Cc2n(cnc2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H20ClN5/c1-2-3-4-13-17-12(14(15)18-13)9-19-5-6-20-10-16-7-11(20)8-19/h7,10H,2-6,8-9H2,1H3,(H,17,18)
• InChIKey: VXNLCPIGWORCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-chloro-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-chloro-5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-3H-imidazole
• 别名: 7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.31811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.058463357
• LogD (pH = 7.4): 1.4000806
• Log P: 1.487593
• 摩尔折射率: 80.4814 cm^3
• 极化性: 30.829443 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.37
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5