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

• ChemBase编号: 701143
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1cc([nH]n1)N)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1n[nH]c(c1)N)C1CCC1
• InChI: InChI=1S/C17H23N7O2/c18-15-8-14(20-21-15)16(25)19-9-12-7-13-10-23(5-2-6-24(13)22-12)17(26)11-3-1-4-11/h7-8,11H,1-6,9-10H2,(H,19,25)(H3,18,20,21)
• InChIKey: CKVARHRAXUGWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.760696
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.56726116
• LogD (pH = 7.4): -0.56898504
• Log P: -0.5671415
• 摩尔折射率: 107.884 cm^3
• 极化性: 35.757652 Å^3
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.9
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 4