5-amino-4-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 411192
• 分子式: C14H15ClN4O3
• 平均质量: 322.7469
• 单一同位素质量: 322.08326804
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H15ClN4O3/c15-11-12(18-19-13(11)16)14(20)17-6-5-8-7-21-9-3-1-2-4-10(9)22-8/h1-4,8H,5-7H2,(H,17,20)(H3,16,18,19)
• InChIKey: JYPAILRBQHNXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423214
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0365258
• LogD (pH = 7.4): 1.0325896
• Log P: 1.0365864
• 摩尔折射率: 81.689 cm^3
• 极化性: 30.730246 Å^3
• 极化表面积: 102.26 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: 3
• Log P: 0.94
• LOG S: -2.36
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 4