5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 624437
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H17ClN4O2/c16-12-13(19-20-14(12)17)15(21)18-8-9-5-6-22-11-4-2-1-3-10(11)7-9/h1-4,9H,5-8H2,(H,18,21)(H3,17,19,20)
• InChIKey: HCRULAIWSMKYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422316
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7934172
• LogD (pH = 7.4): 1.7894728
• Log P: 1.7934779
• 摩尔折射率: 85.2788 cm^3
• 极化性: 31.833422 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.07
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3