{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase编号: 490596
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1CCCCC2)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-25(11-17-15-8-3-2-4-9-16(15)22-23-17)12-18-21-19(24-26-18)13-6-5-7-14(20)10-13/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: XTWLZFNSYBRVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.422957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1817284
• LogD (pH = 7.4): 4.5167193
• Log P: 4.523207
• 摩尔折射率: 114.6522 cm^3
• 极化性: 39.35706 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: 3.68
• LOG S: -4.61
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5