5-amino-4-chloro-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 401594
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C16H19ClN4O2/c17-12-13(20-21-14(12)18)15(22)19-10-16(6-8-23-9-7-16)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,22)(H3,18,20,21)
• InChIKey: TYNSXHHEQSZMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4196415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5355369
• LogD (pH = 7.4): 1.5315682
• Log P: 1.5355979
• 摩尔折射率: 89.8936 cm^3
• 极化性: 33.68021 Å^3
• 极化表面积: 93.03 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: 3
• Log P: 1.2
• LOG S: -2.67
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4