5-methyl-1'-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 608125
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1c(nn(c1)CC=C)C)CC2
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H28N6/c1-4-8-25-13-16(15(2)22-25)12-24-10-6-19(7-11-24)18-17(20-14-21-18)5-9-23(19)3/h4,13-14H,1,5-12H2,2-3H3,(H,20,21)
• InChIKey: XGZMLDURNWRCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0870414
• LogD (pH = 7.4): -0.2576193
• Log P: 0.87873906
• 摩尔折射率: 113.0919 cm^3
• 极化性: 38.674854 Å^3
• 极化表面积: 52.98 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: 0.7
• LOG S: -1.27
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4