N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 314965
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC(c1ncccc1)N(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(c1ccccn1)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-24(2)17(15-5-3-4-10-20-15)11-21-18(26)16-12-25(23-22-16)14-8-6-13(19)7-9-14/h3-5,10,12-14,17H,6-9,11,19H2,1-2H3,(H,21,26)/t13-,14+,17?
• InChIKey: DYWMKVFPIYBTDG-VMZNBEPHSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723751
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6921458
• LogD (pH = 7.4): -2.222014
• Log P: 0.43097353
• 摩尔折射率: 110.9606 cm^3
• 极化性: 38.463703 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.01
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6