2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase编号: 436660
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1nc(cc1N)C)C
• InChI: InChI=1S/C18H29N7O/c1-13(2)10-23-5-4-6-24-16(11-23)8-15(22-24)9-20-18(26)12-25-17(19)7-14(3)21-25/h7-8,13H,4-6,9-12,19H2,1-3H3,(H,20,26)
• InChIKey: BCBKUVHXJOKUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.485363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9721737
• LogD (pH = 7.4): -1.1962185
• Log P: -0.084501214
• 摩尔折射率: 124.3647 cm^3
• 极化性: 38.62387 Å^3
• 极化表面积: 94.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 94.0 Å^2
• 可自由旋转的化学键: 6