1-methyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 777558
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(ncc(c1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1cc(ccc1)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-17-4-3-5-19(12-17)26-15-18(13-23-26)14-25-11-10-24(2)21(16-25)7-6-20(27)22-9-8-21/h3-5,12-13,15H,6-11,14,16H2,1-2H3,(H,22,27)
• InChIKey: LDCWYSBGLNMRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.525849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5249169
• LogD (pH = 7.4): 0.09061121
• Log P: 1.6533633
• 摩尔折射率: 108.7678 cm^3
• 极化性: 42.236446 Å^3
• 极化表面积: 53.4 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: 0.58
• LOG S: -2.38
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3