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

• ChemBase编号: 364987
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-24-12-13-26(16-21(24)9-8-19(27)22-11-10-21)15-18-14-25(2)23-20(18)17-6-4-3-5-7-17/h3-7,14H,8-13,15-16H2,1-2H3,(H,22,27)
• InChIKey: MBGAUVAHUMDRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7845868
• LogD (pH = 7.4): -0.29960674
• Log P: 1.5150592
• 摩尔折射率: 119.0325 cm^3
• 极化性: 42.92457 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: 0.08
• LOG S: -3.26
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3