N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 705213
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c12n(nc(c1)CNC(=O)C1OCCNC1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CNCCO1)C
• InChI: InChI=1S/C17H29N5O2/c1-13(2)11-21-5-3-6-22-15(12-21)8-14(20-22)9-19-17(23)16-10-18-4-7-24-16/h8,13,16,18H,3-7,9-12H2,1-2H3,(H,19,23)
• InChIKey: WKDHIJYRGFMKMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.31492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.135245
• LogD (pH = 7.4): -1.6853735
• Log P: -0.07676495
• 摩尔折射率: 104.3713 cm^3
• 极化性: 36.33795 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.13
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5