(2R,5R)-1-({5-cyclopentyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine

• ChemBase编号: 749493
• 分子式: C22H37N5
• 平均质量: 371.56268
• 单一同位素质量: 371.30489621
• SMILES: c12n(nc(c1)CN1C[C@H](N(C[C@H]1C)CC=C)C)CCCN(C2)C1CCCC1
• Canonical SMILES: C=CCN1C[C@@H](C)N(C[C@H]1C)Cc1nn2c(c1)CN(CCC2)C1CCCC1
• InChI: InChI=1S/C22H37N5/c1-4-10-24-14-19(3)26(15-18(24)2)16-20-13-22-17-25(21-8-5-6-9-21)11-7-12-27(22)23-20/h4,13,18-19,21H,1,5-12,14-17H2,2-3H3/t18-,19-/m1/s1
• InChIKey: LRTKJXWBOWJRLB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R)-1-({5-cyclopentyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine
• IUPAC传统名: (2R,5R)-1-({5-cyclopentyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine
• 别名: 2-{[(2R*,5R*)-4-allyl-2,5-dimethyl-1-piperazinyl]methyl}-5-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2504952
• LogD (pH = 7.4): 1.2949011
• Log P: 2.9400284
• 摩尔折射率: 124.7621 cm^3
• 极化性: 44.21551 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.69
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5