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

• ChemBase编号: 355922
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(20-14-19(22-23-20)15-6-7-15)25-9-3-8-24(10-11-25)18-12-16-4-1-2-5-17(16)13-18/h1-2,4-5,14-15,18H,3,6-13H2,(H,22,23)
• InChIKey: UHYSOMIJLVVAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.72221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3920858
• LogD (pH = 7.4): 1.3660264
• Log P: 2.237447
• 摩尔折射率: 103.7483 cm^3
• 极化性: 38.930195 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3