N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 404612
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N[C@@H]2[C@H](NC3CCCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C19H25N5O/c25-19(14-8-6-13(7-9-14)18-20-12-21-24-18)23-17-11-10-16(17)22-15-4-2-1-3-5-15/h6-9,12,15-17,22H,1-5,10-11H2,(H,23,25)(H,20,21,24)/t16-,17+/m1/s1
• InChIKey: ZALGMDOCVMETJO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.325974
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5710739
• LogD (pH = 7.4): 0.28284925
• Log P: 1.865746
• 摩尔折射率: 108.9257 cm^3
• 极化性: 37.843967 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.8
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5