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

• ChemBase编号: 856053
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc([nH]n1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c(c1)N)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H23N7O2/c19-14-9-13(22-23-14)17(27)24-7-4-18(5-8-24)15-12(20-10-21-15)3-6-25(18)16(26)11-1-2-11/h9-11H,1-8H2,(H,20,21)(H3,19,22,23)
• InChIKey: ZVMGLJHSYJKPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2H-pyrazol-3-amine
• 别名: 3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.658323
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.552677
• LogD (pH = 7.4): -1.1103795
• Log P: -1.0980554
• 摩尔折射率: 99.7029 cm^3
• 极化性: 36.881493 Å^3
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.89
• LOG S: -1.59
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 2