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

• ChemBase编号: 426951
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(ncc1)C)C(=O)NCCN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(CCNC(=O)c2ccnn2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-13-11-21(12-14-5-3-4-6-16(14)23-13)10-9-18-17(22)15-7-8-19-20(15)2/h3-8,13H,9-12H2,1-2H3,(H,18,22)
• InChIKey: MZXGZFYYEZCBKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36553782
• LogD (pH = 7.4): 1.0543216
• Log P: 1.2259198
• 摩尔折射率: 100.3587 cm^3
• 极化性: 33.85577 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4