1-methyl-5-{[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]sulfanyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 841323
• 分子式: C14H19N9S
• 平均质量: 345.42596
• 单一同位素质量: 345.14841265
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSc1n(nnn1)C
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H19N9S/c1-21-14(17-19-20-21)24-8-7-22-6-4-16-13(22)12-9-11-10-15-3-2-5-23(11)18-12/h4,6,9,15H,2-3,5,7-8,10H2,1H3
• InChIKey: IIYFBODSANKOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]sulfanyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-methyl-5-{[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]sulfanyl}-1,2,3,4-tetrazole
• 别名: 2-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5685313
• LogD (pH = 7.4): -0.9316552
• Log P: 0.5176857
• 摩尔折射率: 127.5654 cm^3
• 极化性: 35.437233 Å^3
• 极化表面积: 91.27 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: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.27
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 5