N-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 834061
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24ClN5O/c1-13-17(14(2)25(3)23-13)11-26(16-8-9-16)12-20-22-19(24-27-20)10-15-6-4-5-7-18(15)21/h4-7,16H,8-12H2,1-3H3
• InChIKey: AGEMHDKZCFGRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0152693
• LogD (pH = 7.4): 3.6188927
• Log P: 3.6359131
• 摩尔折射率: 119.1633 cm^3
• 极化性: 40.36021 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.65
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7