1-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 456527
• 分子式: C15H17ClFN5O
• 平均质量: 337.7797832
• 单一同位素质量: 337.11056609
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H17ClFN5O/c16-12-2-1-3-13(17)11(12)8-22(10-4-5-10)15(23)14-9-21(7-6-18)20-19-14/h1-3,9-10H,4-8,18H2
• InChIKey: HHCQNRBBIFLCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1561228
• LogD (pH = 7.4): -0.328378
• Log P: 1.8438733
• 摩尔折射率: 96.613 cm^3
• 极化性: 32.111553 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.64
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6