1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 548679
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H23N5O/c1-13-12-19-6-5-17(13)22-7-2-8-23(10-9-22)18(24)16-11-15(20-21-16)14-3-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H,20,21)
• InChIKey: VOWKNAPBSQYUPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.797563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51595545
• LogD (pH = 7.4): 0.57408446
• Log P: 1.0974412
• 摩尔折射率: 94.7837 cm^3
• 极化性: 34.775475 Å^3
• 极化表面积: 65.12 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: 0.51
• LOG S: -2.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3