4-(1-butyl-1H-imidazol-2-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine

• ChemBase编号: 394137
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C20H30N6O/c1-3-4-9-25-13-8-21-19(25)15-5-11-26(12-6-15)20(27)18-16-14-24(2)10-7-17(16)22-23-18/h8,13,15H,3-7,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: OXDNWLDVQRNVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-imidazol-2-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-(1-butylimidazol-2-yl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• 别名: 3-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.907079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8009692
• LogD (pH = 7.4): 1.257579
• Log P: 1.4557295
• 摩尔折射率: 108.0474 cm^3
• 极化性: 40.238003 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: -0.08
• LOG S: -3.14
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5