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

• ChemBase编号: 316286
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1)C
• InChI: InChI=1S/C25H30N4O2/c1-18(2)21-15-22(28(3)27-21)25(30)26-13-14-29-16-20-11-7-8-12-23(20)31-24(17-29)19-9-5-4-6-10-19/h4-12,15,18,24H,13-14,16-17H2,1-3H3,(H,26,30)
• InChIKey: BUTCCRPVDLKILT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.111389
• LogD (pH = 7.4): 3.6866755
• Log P: 3.9684772
• 摩尔折射率: 134.0156 cm^3
• 极化性: 47.045563 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: 4.47
• LOG S: -6.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5