2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-imidazole

• ChemBase编号: 536641
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c3c(sc2)CCCC3)ccn1
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1Cc1csc2c1CCCC2
• InChI: InChI=1S/C19H23N5S/c1-2-5-18-16(4-1)14(13-25-18)12-23-9-7-21-19(23)17-10-15-11-20-6-3-8-24(15)22-17/h7,9-10,13,20H,1-6,8,11-12H2
• InChIKey: VOXZKHPIKFHLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazole
• 别名: 2-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29295787
• LogD (pH = 7.4): 1.9241278
• Log P: 3.3733258
• 摩尔折射率: 122.7031 cm^3
• 极化性: 38.77871 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: 1.92
• LOG S: -2.41
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3