1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 482366
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1([nH]nc(c1)CN1CCN(Cc2ccncc2)CCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCN(CC1)Cc1ccncc1)(C)C
• InChI: InChI=1S/C19H29N5/c1-19(2,3)18-13-17(21-22-18)15-24-10-4-9-23(11-12-24)14-16-5-7-20-8-6-16/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: RQDCYGZJQADOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.915054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6148158
• LogD (pH = 7.4): 1.1612443
• Log P: 2.179236
• 摩尔折射率: 99.6805 cm^3
• 极化性: 38.34204 Å^3
• 极化表面积: 48.05 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: 1.45
• LOG S: -0.52
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5