1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclobutan-1-amine

• ChemBase编号: 740004
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1(N)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c25-24(13-7-14-24)23(29)28-15-12-20-19(16-28)22(27-26-20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,21H,7,12-16,25H2,(H,26,27)
• InChIKey: LLWYZXXUGDNWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclobutan-1-amine
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclobutan-1-amine
• 别名: (1-{[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}cyclobutyl)amine

理论计算性质

JChem

• Acid pKa: 14.05606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31469953
• LogD (pH = 7.4): 1.8999388
• Log P: 3.0335598
• 摩尔折射率: 115.0514 cm^3
• 极化性: 44.095203 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4