1-(4-fluorophenyl)-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 617321
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O/c1-23-10-7-17-16(13-23)18(22-21-17)19(26)25-9-2-8-24(11-12-25)15-5-3-14(20)4-6-15/h3-6H,2,7-13H2,1H3,(H,21,22)
• InChIKey: PUKGFYKITAPZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane
• 别名: 3-{[4-(4-fluorophenyl)-1,4-diazepan-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: 9.901121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.024171995
• LogD (pH = 7.4): 1.4069493
• Log P: 1.574759
• 摩尔折射率: 101.7158 cm^3
• 极化性: 36.956814 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.06
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2