(1s,4s)-4-(4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine

• ChemBase编号: 674062
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2n(ncn2)Cc2cc(OC)ccc2)nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H23N7O/c1-26-16-4-2-3-13(9-16)10-25-18(20-12-21-25)17-11-24(23-22-17)15-7-5-14(19)6-8-15/h2-4,9,11-12,14-15H,5-8,10,19H2,1H3/t14-,15+
• InChIKey: DDOAJVRZZRFWBP-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-(4-{2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}-1,2,3-triazol-1-yl)cyclohexan-1-amine
• 别名: (cis-4-{4-[1-(3-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98324263
• LogD (pH = 7.4): -0.6964875
• Log P: 2.0446632
• 摩尔折射率: 131.5425 cm^3
• 极化性: 38.115463 Å^3
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.68
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5