7-methyl-3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 522498
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O)C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)12-15-13-16(23(4)21-15)17(25)24-10-6-19(7-11-24)18(26)20-8-5-9-22(19)3/h13-14H,5-12H2,1-4H3,(H,20,26)
• InChIKey: KRPGXHCIOPZIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.823383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0035374
• LogD (pH = 7.4): -0.286015
• Log P: 0.22069803
• 摩尔折射率: 113.2695 cm^3
• 极化性: 38.735268 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: -0.47
• LOG S: -2.74
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3