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

• ChemBase编号: 518884
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCc1n2c(nn1)cccc2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H22N8/c1-2-10-26-17(5-1)22-23-18(26)6-3-9-25-12-8-21-19(25)16-13-15-14-20-7-4-11-27(15)24-16/h1-2,5,8,10,12-13,20H,3-4,6-7,9,11,14H2
• InChIKey: HGJFNKRPBTUXHK-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-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazole
• 别名: 2-[1-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6557336
• LogD (pH = 7.4): -1.0164989
• Log P: 0.4328827
• 摩尔折射率: 127.053 cm^3
• 极化性: 39.34435 Å^3
• 极化表面积: 77.86 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.16
• 极化表面积: 77.86 Å^2
• 可自由旋转的化学键: 5