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

• ChemBase编号: 430370
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nc(on1)CN(Cc1n[nH]c2c1CCCCC2)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C22H29N5O4/c1-27(12-17-14-8-6-5-7-9-16(14)24-25-17)13-19-23-22(26-31-19)15-10-11-18(28-2)21(30-4)20(15)29-3/h10-11H,5-9,12-13H2,1-4H3,(H,24,25)
• InChIKey: YCXPSEXVCAQEET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422957
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0311682
• LogD (pH = 7.4): 3.36433
• Log P: 3.3707666
• 摩尔折射率: 129.237 cm^3
• 极化性: 45.06801 Å^3
• 极化表面积: 98.53 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: 8
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.98
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 5