5-methyl-4-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1-propyl-1H-pyrazole

• ChemBase编号: 427474
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2CCc3n(c(nn3)C3OCCC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C18H26N6O2/c1-3-7-24-13(2)14(12-19-24)18(25)22-8-6-16-20-21-17(23(16)10-9-22)15-5-4-11-26-15/h12,15H,3-11H2,1-2H3
• InChIKey: NLMFFQKXTHWANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1-propyl-1H-pyrazole
• IUPAC传统名: 5-methyl-4-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1-propylpyrazole
• 别名: 7-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3524854
• LogD (pH = 7.4): 0.3525676
• Log P: 0.35256866
• 摩尔折射率: 111.1736 cm^3
• 极化性: 36.729427 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.46
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4