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

• ChemBase编号: 447124
• 分子式: C25H21N5O3
• 平均质量: 439.46594
• 单一同位素质量: 439.16443956
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H21N5O3/c31-24(19-5-3-11-26-14-19)28-21-15-27-30(17-21)22-9-7-18(8-10-22)25(32)29-12-13-33-23-6-2-1-4-20(23)16-29/h1-11,14-15,17H,12-13,16H2,(H,28,31)
• InChIKey: VXTLTRXXOSHCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(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-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]pyrazol-4-yl}pyridine-3-carboxamide
• 别名: N-{1-[4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)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): 2.6226034
• LogD (pH = 7.4): 2.6264956
• Log P: 2.6265461
• 摩尔折射率: 125.7749 cm^3
• 极化性: 47.0132 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: 3.12
• LOG S: -5.71
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4