1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 589827
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1cnn(c1)CCC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H27N5O/c25-19(9-13-24-17-20-16-21-24)23-12-5-11-22(14-15-23)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2
• InChIKey: SXYPUAZIFLJZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-(3-phenylpropyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5035696
• LogD (pH = 7.4): 0.23253305
• Log P: 1.434774
• 摩尔折射率: 111.4192 cm^3
• 极化性: 38.034595 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7