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

• ChemBase编号: 620515
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(CN(C(=O)CCc2nc([nH]n2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)15-11-22(9-8-18(25)23(15)10-14-4-5-14)17(24)7-6-16-19-13(3)20-21-16/h12,14-15H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: VWTSIVWOBGKUCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.090032
• LogD (pH = 7.4): 1.0830566
• Log P: 1.0908283
• 摩尔折射率: 96.2805 cm^3
• 极化性: 36.63026 Å^3
• 极化表面积: 82.19 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: 0.91
• LOG S: -2.51
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6