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

• ChemBase编号: 494907
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H25N5O/c1-13-12-20-7-6-16(13)23-8-3-9-24(11-10-23)19(25)17-14(2)21-22-18(17)15-4-5-15/h6-7,12,15H,3-5,8-11H2,1-2H3,(H,21,22)
• InChIKey: BPXOOZUMWLHVQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.856526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43910748
• LogD (pH = 7.4): 0.49978328
• Log P: 1.4240716
• 摩尔折射率: 99.8501 cm^3
• 极化性: 36.534725 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: 1.59
• LOG S: -3.03
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3