N-(2-hydroxyethyl)-1-[(1s,4s)-4-(cycloheptylamino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 362077
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC2CCCCCC2)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC1CCCCCC1
• InChI: InChI=1S/C18H31N5O2/c24-12-11-19-18(25)17-13-23(22-21-17)16-9-7-15(8-10-16)20-14-5-3-1-2-4-6-14/h13-16,20,24H,1-12H2,(H,19,25)/t15-,16+
• InChIKey: XEOSAUBPXNROLL-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[(1s,4s)-4-(cycloheptylamino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[(1s,4s)-4-(cycloheptylamino)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[cis-4-(cycloheptylamino)cyclohexyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.81245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4680347
• LogD (pH = 7.4): -1.3578484
• Log P: 1.3103464
• 摩尔折射率: 107.9448 cm^3
• 极化性: 37.35694 Å^3
• 极化表面积: 92.07 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: 3
• Log P: 2.52
• LOG S: -3.36
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6