N-{1-[4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide

• ChemBase编号: 486096
• 分子式: C25H20ClN5O3
• 平均质量: 473.911
• 单一同位素质量: 473.12546721
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)cc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H20ClN5O3/c26-20-5-8-23-19(12-20)15-30(10-11-34-23)25(33)17-3-6-22(7-4-17)31-16-21(14-28-31)29-24(32)18-2-1-9-27-13-18/h1-9,12-14,16H,10-11,15H2,(H,29,32)
• InChIKey: NCEMUJQFEGTNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{1-[4-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]pyrazol-4-yl}pyridine-3-carboxamide
• 别名: N-(1-{4-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]phenyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.226648
• LogD (pH = 7.4): 3.2305403
• Log P: 3.2305908
• 摩尔折射率: 130.5797 cm^3
• 极化性: 48.88706 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4