2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-N-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 617652
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CN1Cc3n(cnc3)CCC1)CCCN(C(=O)NC(C)C)C2
• Canonical SMILES: CC(NC(=O)N1CCCn2c(C1)cc(n2)CN1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C19H29N7O/c1-15(2)21-19(27)24-6-4-8-26-17(13-24)9-16(22-26)11-23-5-3-7-25-14-20-10-18(25)12-23/h9-10,14-15H,3-8,11-13H2,1-2H3,(H,21,27)
• InChIKey: LNACOMUVRQBLFE-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}-N-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-N-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-N-isopropyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.036444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.089577
• LogD (pH = 7.4): -0.46341512
• Log P: -0.29766986
• 摩尔折射率: 116.5485 cm^3
• 极化性: 39.82165 Å^3
• 极化表面积: 71.22 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: -0.45
• LOG S: -2.83
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3