2-(carbamoylamino)-3-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide

• ChemBase编号: 706618
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c12n(nc(c1)CNC(=O)C(NC(=O)N)C(C)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C(C(C)C)NC(=O)N
• InChI: InChI=1S/C17H30N6O2/c1-4-6-22-7-5-8-23-14(11-22)9-13(21-23)10-19-16(24)15(12(2)3)20-17(18)25/h9,12,15H,4-8,10-11H2,1-3H3,(H,19,24)(H3,18,20,25)
• InChIKey: KJWNKTOKBIIGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-3-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide
• IUPAC传统名: 2-(carbamoylamino)-3-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]valinamide

理论计算性质

JChem

• Acid pKa: 13.651644
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8583286
• LogD (pH = 7.4): -1.1207626
• Log P: 0.07378653
• 摩尔折射率: 107.9153 cm^3
• 极化性: 37.208916 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 7