1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 569783
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H22ClN5O/c1-12-11-14(5-6-19-12)22-7-4-8-23(10-9-22)17(24)16-15(18)13(2)21(3)20-16/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: BDZKZOIDMAKYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15251458
• LogD (pH = 7.4): 0.34746292
• Log P: 1.600452
• 摩尔折射率: 107.2643 cm^3
• 极化性: 35.525684 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2