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

• ChemBase编号: 372916
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-3-9-26-16-21(17(2)23-26)22(27)25-11-6-10-24(12-13-25)20-14-18-7-4-5-8-19(18)15-20/h4-5,7-8,16,20H,3,6,9-15H2,1-2H3
• InChIKey: QULUXODDFBOOBM-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-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07636487
• LogD (pH = 7.4): 1.6868502
• Log P: 2.7296681
• 摩尔折射率: 120.9602 cm^3
• 极化性: 41.420315 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4