2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 672449
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H29N5O2/c1-14-10-16(18)22(19-14)13-17(23)21-8-5-9-24-15(12-21)11-20-6-3-2-4-7-20/h10,15H,2-9,11-13,18H2,1H3
• InChIKey: MPWFZLWHCWJOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2547696
• LogD (pH = 7.4): -1.4897177
• Log P: -0.31852907
• 摩尔折射率: 104.978 cm^3
• 极化性: 35.95945 Å^3
• 极化表面积: 76.62 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.55
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 4