1-(2,3-dihydro-1H-inden-2-yl)-4-(3-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 605013
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-14-11-18(21-20-14)19(24)23-8-4-7-22(9-10-23)17-12-15-5-2-3-6-16(15)13-17/h2-3,5-6,11,17H,4,7-10,12-13H2,1H3,(H,20,21)
• InChIKey: BRJUDRFMESDHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-methyl-2H-pyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.862613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1745387
• LogD (pH = 7.4): 0.5850729
• Log P: 1.4886736
• 摩尔折射率: 96.3491 cm^3
• 极化性: 35.976234 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.35
• LOG S: -2.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2