N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 450454
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1cnn(c1)CCCC(=O)N[C@@H]1[C@H](NC2CCCCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCCC1)CCCn1ncnc1
• InChI: InChI=1S/C17H29N5O/c23-17(8-5-11-22-13-18-12-19-22)21-16-10-9-15(16)20-14-6-3-1-2-4-7-14/h12-16,20H,1-11H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: GONFKHCCOXOZIN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6803898
• LogD (pH = 7.4): -0.9910427
• Log P: 1.5397444
• 摩尔折射率: 101.6144 cm^3
• 极化性: 35.1582 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.1
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7