1-[5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]ethan-1-one

• ChemBase编号: 380652
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(n[nH]1)C(=O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C(=O)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H24N6O3/c1-12(27)15-10-16(24-23-15)19(29)25-8-5-20(6-9-25)17-14(21-11-22-17)4-7-26(20)18(28)13-2-3-13/h10-11,13H,2-9H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PBKYHXVOMRDDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]ethanone
• 别名: 1-(5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• 极化性: 39.497528 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.842862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3372666
• LogD (pH = 7.4): -1.024068
• Log P: -0.9677561
• 摩尔折射率: 106.0295 cm^3

Provided by Chembridge

• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -2.06
• LOG S: -1.64