1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 748837
• 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(c2cc(ncc2)C)CCC1)C(C)(C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H29N5/c1-15-12-17(6-7-20-15)24-9-5-8-23(10-11-24)14-16-13-18(22-21-16)19(2,3)4/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,21,22)
• InChIKey: DQNGDQHBHOKEKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7034184
• LogD (pH = 7.4): 0.99897015
• Log P: 2.4772532
• 摩尔折射率: 100.1579 cm^3
• 极化性: 37.8697 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.0
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4