5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 715512
• 分子式: C25H28ClN5O2
• 平均质量: 465.97512
• 单一同位素质量: 465.19315284
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H28ClN5O2/c1-2-31-22-5-4-20(30-11-12-33-23-6-3-19(26)13-18(23)16-30)14-21(22)24(29-31)25(32)28-15-17-7-9-27-10-8-17/h3,6-10,13,20H,2,4-5,11-12,14-16H2,1H3,(H,28,32)
• InChIKey: MRZMHWXDVMXRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5046065
• LogD (pH = 7.4): 3.069212
• Log P: 3.2625787
• 摩尔折射率: 140.5904 cm^3
• 极化性: 49.0558 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4