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

• ChemBase编号: 726355
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12n(nc(c1)CN1CC(C(=O)N)CCC1)CCCN(C(=O)N1CCCC1)C2
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1nn2c(c1)CN(CCC2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H30N6O2/c20-18(26)15-5-3-6-22(12-15)13-16-11-17-14-24(9-4-10-25(17)21-16)19(27)23-7-1-2-8-23/h11,15H,1-10,12-14H2,(H2,20,26)
• InChIKey: FBPGFCQCAZXLCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.947458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.634077
• LogD (pH = 7.4): -1.0030661
• Log P: -0.6576189
• 摩尔折射率: 114.6309 cm^3
• 极化性: 39.517853 Å^3
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.58
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 3