1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 545808
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-2-6-15-13-17(21-20-15)18(24)23-10-5-9-22(11-12-23)14-16-7-3-4-8-19-16/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,20,21)
• InChIKey: BDUOVVFEUSVMMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26936442
• LogD (pH = 7.4): 1.2188975
• Log P: 1.26725
• 摩尔折射率: 95.1631 cm^3
• 极化性: 35.96101 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.72
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5