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

• ChemBase编号: 665757
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c2n(C3Cc4c(CC3)cccc4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5/c1-2-5-16-12-17(7-6-15(16)4-1)24-11-9-22-20(24)19-13-18-14-21-8-3-10-25(18)23-19/h1-2,4-5,9,11,13,17,21H,3,6-8,10,12,14H2
• InChIKey: RSCMWKVEPZWHMI-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-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazole
• 别名: 2-[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): -0.24074107
• LogD (pH = 7.4): 1.3918457
• Log P: 2.841076
• 摩尔折射率: 120.5128 cm^3
• 极化性: 38.31759 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.99
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2