N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 354294
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1cnn(c1)CCCC(=O)NC1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(CC1)Cc1cccnc1)CCCn1ncnc1
• InChI: InChI=1S/C18H26N6O/c25-18(6-3-10-24-15-20-14-21-24)22-17-5-2-9-23(11-7-17)13-16-4-1-8-19-12-16/h1,4,8,12,14-15,17H,2-3,5-7,9-11,13H2,(H,22,25)
• InChIKey: UMALCZSJMVRLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(3-pyridinylmethyl)-4-azepanyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.277379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.688453
• LogD (pH = 7.4): -0.9363841
• Log P: 0.18594642
• 摩尔折射率: 108.9448 cm^3
• 极化性: 37.213123 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.17
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7