1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 573351
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(c(nn(c1)CC)C)CN1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H32N4/c1-3-25-18-21(19(2)22-25)17-24-14-8-13-23(15-16-24)12-7-11-20-9-5-4-6-10-20/h4-6,9-10,18H,3,7-8,11-17H2,1-2H3
• InChIKey: HQMIMMDYEFWRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28856042
• LogD (pH = 7.4): 1.1025535
• Log P: 3.1954632
• 摩尔折射率: 117.7283 cm^3
• 极化性: 40.951824 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7