1-methyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 837451
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H29N5O2/c1-4-5-14-12-15(22(3)20-14)17(25)23-11-10-21(2)18(13-23)7-6-16(24)19-9-8-18/h12H,4-11,13H2,1-3H3,(H,19,24)
• InChIKey: KLJWZDLJUCMYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(2-methyl-5-propylpyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.1962445
• LogD (pH = 7.4): -0.47683617
• Log P: 0.035054963
• 摩尔折射率: 108.2943 cm^3
• 极化性: 36.899036 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
• Acid pKa: 14.189839
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -1.08
• LOG S: -2.12
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4