9-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 711044
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(ncc(c1)CN1CCC2(C(=O)NCCN2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H25N5O2/c1-26-17-5-3-2-4-16(17)24-14-15(12-22-24)13-23-10-6-19(7-11-23)18(25)20-8-9-21-19/h2-5,12,14,21H,6-11,13H2,1H3,(H,20,25)
• InChIKey: VDNWKFVAMDXIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.996597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5146677
• LogD (pH = 7.4): -0.4591232
• Log P: 0.43788698
• 摩尔折射率: 100.4563 cm^3
• 极化性: 39.30082 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 0.7
• LOG S: -2.39
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4