{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 416541
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1CCCC2)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O/c1-24(10-16-14-7-2-3-8-15(14)21-22-16)11-17-20-18(23-25-17)12-5-4-6-13(19)9-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: VLFNVZDGHJUFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.761495
• LogD (pH = 7.4): 4.0964804
• Log P: 4.102968
• 摩尔折射率: 110.0512 cm^3
• 极化性: 37.51877 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.27
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5