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

• ChemBase编号: 564598
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: CC(c1nc2ccnn2c(c1)N1CCn2c(CC1)nnc2C)C
• InChI: InChI=1S/C16H21N7/c1-11(2)13-10-16(23-14(18-13)4-6-17-23)21-7-5-15-20-19-12(3)22(15)9-8-21/h4,6,10-11H,5,7-9H2,1-3H3
• InChIKey: ZLQCCAIHSNSXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-isopropyl-7-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 7-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-3-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): 1.3534561
• LogD (pH = 7.4): 1.3561122
• Log P: 1.3561462
• 摩尔折射率: 100.4268 cm^3
• 极化性: 32.75477 Å^3
• 极化表面积: 64.14 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.14
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2