3-ethyl-1-methyl-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 373893
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C22H26N4O2S/c1-3-18-12-19(25(2)24-18)22(27)23-9-10-26-13-16-6-4-5-7-20(16)28-21(14-26)17-8-11-29-15-17/h4-8,11-12,15,21H,3,9-10,13-14H2,1-2H3,(H,23,27)
• InChIKey: LAQVRCMAAAHGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-2-methyl-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: 3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7359301
• LogD (pH = 7.4): 3.0717242
• Log P: 3.2059329
• 摩尔折射率: 126.5469 cm^3
• 极化性: 43.858273 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5