1-methyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 845964
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(N(CCN(C1)Cc1c(Cn3nccc3)cccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H29N5O/c1-24-13-14-25(17-21(24)8-7-20(27)22-11-9-21)15-18-5-2-3-6-19(18)16-26-12-4-10-23-26/h2-6,10,12H,7-9,11,13-17H2,1H3,(H,22,27)
• InChIKey: LNEFDGBGAXAZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.696973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0866215
• LogD (pH = 7.4): -0.5913567
• Log P: 1.2064567
• 摩尔折射率: 118.8809 cm^3
• 极化性: 41.549442 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4