1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[3-(morpholin-4-yl)propyl]-1,4-diazepane

• ChemBase编号: 361575
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(CCCN2CCOCC2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCN(CC1)CCCN1CCOCC1)C
• InChI: InChI=1S/C20H35N5O/c1-3-6-25-18-20(19(2)21-25)17-24-10-5-8-22(11-12-24)7-4-9-23-13-15-26-16-14-23/h3,18H,1,4-17H2,2H3
• InChIKey: OJKVIWOQGHWWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[3-(morpholin-4-yl)propyl]-1,4-diazepane
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-[3-(morpholin-4-yl)propyl]-1,4-diazepane
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-morpholin-4-ylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.70378
• LogD (pH = 7.4): -0.9053903
• Log P: 0.9723058
• 摩尔折射率: 120.1328 cm^3
• 极化性: 41.93708 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.98
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8