5-amino-N-{2-[4-(cyclopentylmethyl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 784269
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(cc([nH]n1)N)C(=O)NCCC1OCCN(CC2CCCC2)C1
• Canonical SMILES: O=C(c1cc([nH]n1)N)NCCC1OCCN(C1)CC1CCCC1
• InChI: InChI=1S/C16H27N5O2/c17-15-9-14(19-20-15)16(22)18-6-5-13-11-21(7-8-23-13)10-12-3-1-2-4-12/h9,12-13H,1-8,10-11H2,(H,18,22)(H3,17,19,20)
• InChIKey: XXYGVXAWEYZRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{2-[4-(cyclopentylmethyl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{2-[4-(cyclopentylmethyl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-{2-[4-(cyclopentylmethyl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.793452
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1381836
• LogD (pH = 7.4): -0.3671676
• Log P: 0.4537558
• 摩尔折射率: 90.0754 cm^3
• 极化性: 34.000443 Å^3
• 极化表面积: 96.27 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: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -2.87
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6