1-(2-aminoethyl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 623301
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CCN)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C18H26N6O/c1-14-4-2-3-5-16(14)12-23-8-6-15(11-23)10-20-18(25)17-13-24(9-7-19)22-21-17/h2-5,13,15H,6-12,19H2,1H3,(H,20,25)
• InChIKey: YTEJEMOQSULKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.730899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.285237
• LogD (pH = 7.4): -2.9705908
• Log P: 1.0057024
• 摩尔折射率: 110.0944 cm^3
• 极化性: 37.436943 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7