5-cyclopropanecarbonyl-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: 620400
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(nn(c1)CC=C)C)CC2
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H30N6O/c1-3-9-27-14-18(16(2)25-27)13-26-11-7-22(8-12-26)20-19(23-15-24-20)6-10-28(22)21(29)17-4-5-17/h3,14-15,17H,1,4-13H2,2H3,(H,23,24)
• InChIKey: MYYUCJCCGLJPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-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-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.764193
• LogD (pH = 7.4): 0.20819192
• Log P: 0.8854296
• 摩尔折射率: 124.7623 cm^3
• 极化性: 43.2293 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.6
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5