6-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 747425
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(cnn1cc(cn2)CN1CCc2n(c(nn2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nnc2n1CCN(CC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-15-23-24-19-7-8-25(9-10-26(15)19)13-16-11-21-20-18(12-22-27(20)14-16)17-5-3-2-4-6-17/h2-6,11-12,14H,7-10,13H2,1H3
• InChIKey: JZOMNULBEVCYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 6-({3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-3-phenylpyrazolo[1,5-a]pyrimidine
• 别名: 3-methyl-7-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9773352
• LogD (pH = 7.4): 0.7706735
• Log P: 1.3725412
• 摩尔折射率: 116.6309 cm^3
• 极化性: 40.48021 Å^3
• 极化表面积: 64.14 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.26
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 3