1-{5-[(2,6-difluorophenyl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-methyl-1,4-diazepane

• ChemBase编号: 615813
• 分子式: C23H31F2N5O2
• 平均质量: 447.5213464
• 单一同位素质量: 447.2445817
• SMILES: c1(c2c(n(n1)CCOC)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C23H31F2N5O2/c1-27-8-4-9-29(12-11-27)23(31)22-18-16-28(15-17-19(24)5-3-6-20(17)25)10-7-21(18)30(26-22)13-14-32-2/h3,5-6H,4,7-16H2,1-2H3
• InChIKey: MVUZDYLJPBYJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-methyl-1,4-diazepane
• 别名: 5-(2,6-difluorobenzyl)-1-(2-methoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89930564
• LogD (pH = 7.4): 1.1691394
• Log P: 1.6275144
• 摩尔折射率: 132.3058 cm^3
• 极化性: 45.02363 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.01
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5