N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 672490
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1cccnc1
• InChI: InChI=1S/C18H26N6O2/c1-26-10-9-23(12-14-3-2-8-20-11-14)18(25)17-13-24(22-21-17)16-6-4-15(19)5-7-16/h2-3,8,11,13,15-16H,4-7,9-10,12,19H2,1H3/t15-,16+
• InChIKey: KTWDDFULSKIHKR-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6305957
• LogD (pH = 7.4): -2.2725918
• Log P: 0.46956816
• 摩尔折射率: 109.6586 cm^3
• 极化性: 37.6458 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: -1.45
• LOG S: -0.58
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7