1-[1'-(5-amino-1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 507193
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc([nH]n1)N)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c(c1)N)nc[nH]2
• InChI: InChI=1S/C17H23N7O3/c1-27-9-14(25)24-5-2-11-15(20-10-19-11)17(24)3-6-23(7-4-17)16(26)12-8-13(18)22-21-12/h8,10H,2-7,9H2,1H3,(H,19,20)(H3,18,21,22)
• InChIKey: RJAISCVSGRVSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-amino-1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(5-amino-1H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 3-{[5-(methoxyacetyl)-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: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5065806
• LogD (pH = 7.4): -2.0642965
• Log P: -2.051973
• 摩尔折射率: 98.7571 cm^3
• 极化性: 36.502083 Å^3
• 极化表面积: 133.23 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: 5
• 质子供体: 3
• Log P: -2.36
• LOG S: -1.22
• 极化表面积: 133.23 Å^2
• 可自由旋转的化学键: 3