1'-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 677038
• 分子式: C19H23ClN6O2
• 平均质量: 402.87792
• 单一同位素质量: 402.15710169
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1nn(cc1Cl)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H23ClN6O2/c1-24-10-13(20)15(23-24)18(28)25-8-5-19(6-9-25)16-14(21-11-22-16)4-7-26(19)17(27)12-2-3-12/h10-12H,2-9H2,1H3,(H,21,22)
• InChIKey: RZWFGBQICOTMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-chloro-1-methylpyrazole-3-carbonyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08525344
• LogD (pH = 7.4): 0.35720602
• Log P: 0.36930028
• 摩尔折射率: 115.77 cm^3
• 极化性: 39.44539 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -0.28
• LOG S: -3.21
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2