1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 539234
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H31N5O/c1-13(2)16-12-23(10-4-9-22(16)11-15-5-6-15)18(24)8-7-17-19-14(3)20-21-17/h13,15-16H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: VFQJBLGOSPHYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.020521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7559475
• LogD (pH = 7.4): -0.47835296
• Log P: 0.79856986
• 摩尔折射率: 96.7654 cm^3
• 极化性: 36.91881 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6