1-(oxolan-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 616826
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c25-19(17-14-24(22-21-17)13-16-7-4-12-26-16)20-9-11-23-10-3-6-15-5-1-2-8-18(15)23/h1-2,5,8,14,16H,3-4,6-7,9-13H2,(H,20,25)
• InChIKey: ZAVHYDSEEQUNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.710985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.246423
• LogD (pH = 7.4): 2.2925673
• Log P: 2.2932076
• 摩尔折射率: 111.6044 cm^3
• 极化性: 37.35224 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.07
• LOG S: -5.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6