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

• ChemBase编号: 431211
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-16(2)20-15-21(24(3)23-20)22(27)26-10-6-9-25(11-12-26)19-13-17-7-4-5-8-18(17)14-19/h4-5,7-8,15-16,19H,6,9-14H2,1-3H3
• InChIKey: ODVPIPLAPXTFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-isopropyl-2-methylpyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-isopropyl-1-methyl-1H-pyrazol-5-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): 0.19961114
• LogD (pH = 7.4): 1.9616508
• Log P: 3.013861
• 摩尔折射率: 120.7665 cm^3
• 极化性: 41.421265 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3