methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 398677
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1NCc3c(C1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-26-19(25)17-10-15-12-22(7-4-8-23(15)21-17)18(24)16-9-13-5-2-3-6-14(13)11-20-16/h2-3,5-6,10,16,20H,4,7-9,11-12H2,1H3/t16-/m1/s1
• InChIKey: MRYZGWPUEGYWMF-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2922702
• LogD (pH = 7.4): 0.43264222
• Log P: 1.0519286
• 摩尔折射率: 108.0043 cm^3
• 极化性: 37.18361 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3