1-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 478569
• 分子式: C18H16ClN5S
• 平均质量: 369.87114
• 单一同位素质量: 369.08149422
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c3c(sc2)ccc(c3)Cl)ccn1
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H16ClN5S/c19-13-1-2-17-15(7-13)12(11-25-17)10-23-5-4-21-18(23)16-8-14-9-20-3-6-24(14)22-16/h1-2,4-5,7-8,11,20H,3,6,9-10H2
• InChIKey: QJUDPJFNIXIFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(5-chloro-1-benzothien-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0532951
• LogD (pH = 7.4): 2.860156
• Log P: 3.4283001
• 摩尔折射率: 121.4565 cm^3
• 极化性: 39.840805 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.39
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3