2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 469848
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CN1Cc3n(cnc3)CCC1)CCCN(C2)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN1CCCn2c(C1)cc(n2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H30N6O/c1-4-24(14-20-10-21-16-25(20)6-1)12-18-9-19-13-23(5-2-7-26(19)22-18)11-17-3-8-27-15-17/h9-10,16-17H,1-8,11-15H2
• InChIKey: CJRKXDVIEUIWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-5-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.6042576
• LogD (pH = 7.4): -1.2433965
• Log P: -0.16930279
• 摩尔折射率: 118.1302 cm^3
• 极化性: 40.71733 Å^3
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.92
• LOG S: -1.42
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 4