1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 673593
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)C[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-2-5-19-15(4-1)6-7-17(26-19)14-24-11-9-22-20(24)18-12-16-13-21-8-3-10-25(16)23-18/h1-2,4-5,9,11-12,17,21H,3,6-8,10,13-14H2/t17-/m1/s1
• InChIKey: KJFNFSBYQDUZSU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1H-imidazol-2-yl}-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: 1
• LogD (pH = 5.5): -0.6117374
• LogD (pH = 7.4): 1.0227039
• Log P: 2.471991
• 摩尔折射率: 121.6974 cm^3
• 极化性: 39.060383 Å^3
• 极化表面积: 56.9 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: 1.2
• LOG S: -1.76
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3