({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 404830
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(ncn[nH]1)C(NCc1cc(c(cc1)OCCN1CCCC1)OC)C
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CNC(c1[nH]ncn1)C
• InChI: InChI=1S/C18H27N5O2/c1-14(18-20-13-21-22-18)19-12-15-5-6-16(17(11-15)24-2)25-10-9-23-7-3-4-8-23/h5-6,11,13-14,19H,3-4,7-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: FSSRPBZDCYZFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.097032
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7059047
• LogD (pH = 7.4): 0.24319273
• Log P: 0.7159139
• 摩尔折射率: 99.0875 cm^3
• 极化性: 37.937164 Å^3
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.55
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 9