2-[4-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 329333
• 分子式: C13H21ClN6O2
• 平均质量: 328.79784
• 单一同位素质量: 328.14145162
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCN(CC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CN1CCCN(CC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C13H21ClN6O2/c1-18(2)9(21)8-19-4-3-5-20(7-6-19)13(22)11-10(14)12(15)17-16-11/h3-8H2,1-2H3,(H3,15,16,17)
• InChIKey: RJZHXTMNMTYULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• 别名: 2-{4-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 10.295106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1446545
• LogD (pH = 7.4): -1.1956462
• Log P: -1.1488456
• 摩尔折射率: 85.6194 cm^3
• 极化性: 31.735443 Å^3
• 极化表面积: 98.56 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.48
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 3