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

• ChemBase编号: 767385
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CNCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H24N6O/c1-12-7-8-16(24(12)2)18-23-22-17(25-18)11-19-10-9-15-13-5-3-4-6-14(13)20-21-15/h7-8,19H,3-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: XHRFCTDXLPMSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.170471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.665464
• LogD (pH = 7.4): 0.9829119
• Log P: 1.3688818
• 摩尔折射率: 109.4442 cm^3
• 极化性: 36.801353 Å^3
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.4
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 6