1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

• ChemBase编号: 775970
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H23ClN4O/c1-22-13-17(20)18(21-22)19(25)24-8-4-7-23(9-10-24)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,13,16H,4,7-12H2,1H3
• InChIKey: KBESMJAMXNHNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03425689
• LogD (pH = 7.4): 1.8078967
• Log P: 2.7088625
• 摩尔折射率: 111.5289 cm^3
• 极化性: 37.898724 Å^3
• 极化表面积: 41.37 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: 2.2
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2