1-(2-aminoethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 503642
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C16H21N5O2/c1-23-15-8-12-4-2-3-11(12)7-13(15)9-18-16(22)14-10-21(6-5-17)20-19-14/h7-8,10H,2-6,9,17H2,1H3,(H,18,22)
• InChIKey: UJKBTFBLTGTRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.669208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7420557
• LogD (pH = 7.4): -0.9138989
• Log P: 1.2579004
• 摩尔折射率: 98.8283 cm^3
• 极化性: 32.845882 Å^3
• 极化表面积: 95.06 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: 0.8
• LOG S: -2.18
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6