1-(2-aminoethyl)-N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 380769
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1c(OC)cccc1)C1CCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C18H25N5O2/c1-25-17-9-5-2-6-14(17)12-23(15-7-3-4-8-15)18(24)16-13-22(11-10-19)21-20-16/h2,5-6,9,13,15H,3-4,7-8,10-12,19H2,1H3
• InChIKey: GCXZSZXVRNPWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-cyclopentyl-N-(2-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1714033
• LogD (pH = 7.4): -0.34365854
• Log P: 1.8285927
• 摩尔折射率: 107.257 cm^3
• 极化性: 36.67241 Å^3
• 极化表面积: 86.27 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: 1
• Log P: 0.44
• LOG S: -2.08
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7