3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 700246
• 分子式: C15H24ClN5O
• 平均质量: 325.83696
• 单一同位素质量: 325.16693809
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H24ClN5O/c1-11-13(16)12(19-18-11)10-21-8-4-15(5-9-21)14(22)17-6-3-7-20(15)2/h3-10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: LISWSMUQCBFNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.136714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1122916
• LogD (pH = 7.4): -1.1635702
• Log P: -0.08765262
• 摩尔折射率: 88.7527 cm^3
• 极化性: 33.88687 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.2
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2