N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 577215
• 分子式: C16H27ClN4O
• 平均质量: 326.86478
• 单一同位素质量: 326.18733918
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H27ClN4O/c1-12-15(17)13(2)21(19-12)11-7-9-18-16(22)14-8-5-4-6-10-20(14)3/h14H,4-11H2,1-3H3,(H,18,22)
• InChIKey: BQQWIPPFHJKPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.84482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9130067
• LogD (pH = 7.4): 0.8585765
• Log P: 1.8162942
• 摩尔折射率: 101.6837 cm^3
• 极化性: 34.834003 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5