N-cyclopentyl-3-[5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 578492
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C(=O)c1[nH]ccc1)C2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H27N5O2/c26-19(22-15-5-1-2-6-15)9-8-16-13-17-14-24(11-4-12-25(17)23-16)20(27)18-7-3-10-21-18/h3,7,10,13,15,21H,1-2,4-6,8-9,11-12,14H2,(H,22,26)
• InChIKey: ITLSBNKAFPKGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(1H-pyrrole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(1H-pyrrol-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.24

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.741622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9595116
• LogD (pH = 7.4): 0.95956
• Log P: 0.9595608
• 摩尔折射率: 114.4729 cm^3
• 极化性: 39.13893 Å^3
• 极化表面积: 83.02 Å^2