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

• ChemBase编号: 756680
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)C1CNCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(C1CCNC1)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H27N5O2/c24-17(14-5-6-19-10-14)20-11-15-9-16-12-22(7-2-8-23(16)21-15)18(25)13-3-1-4-13/h9,13-14,19H,1-8,10-12H2,(H,20,24)
• InChIKey: NRPOXPMPRSQXMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.791357
• LogD (pH = 7.4): -3.4220548
• Log P: -0.5567986
• 摩尔折射率: 105.621 cm^3
• 极化性: 36.5337 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -1.08
• LOG S: -2.11
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4