N-cyclopentyl-3-{5-[(3E)-pent-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 468422
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-3-9-20(26)23-12-6-13-24-18(15-23)14-17(22-24)10-11-19(25)21-16-7-4-5-8-16/h2-3,14,16H,4-13,15H2,1H3,(H,21,25)/b3-2+
• InChIKey: OPVFXUVXTAZFDR-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{5-[(3E)-pent-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopentyl-3-{5-[(3E)-pent-3-enoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopentyl-3-{5-[(3E)-3-pentenoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.382877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3332033
• LogD (pH = 7.4): 1.3332521
• Log P: 1.3332527
• 摩尔折射率: 114.1116 cm^3
• 极化性: 39.160027 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6