1-methyl-9-(1-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 683579
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C16H25N5O2/c1-3-9-21-13(4-7-18-21)14(22)20-10-5-16(6-11-20)15(23)17-8-12-19(16)2/h4,7H,3,5-6,8-12H2,1-2H3,(H,17,23)
• InChIKey: HVZQIYKPYGRXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(1-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(2-propylpyrazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.715388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7859102
• LogD (pH = 7.4): -0.60945773
• Log P: -0.52342516
• 摩尔折射率: 99.3087 cm^3
• 极化性: 33.30742 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3