2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 727219
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-12-8-16(18)21(20-12)11-17(22)19-10-13-6-7-23-15-5-3-2-4-14(15)9-13/h2-5,8,13H,6-7,9-11,18H2,1H3,(H,19,22)
• InChIKey: WFZLWHFELVTCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.152523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85617816
• LogD (pH = 7.4): 0.87873423
• Log P: 0.8790295
• 摩尔折射率: 99.4819 cm^3
• 极化性: 33.677944 Å^3
• 极化表面积: 82.17 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.91
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4