N-(1-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide

• ChemBase编号: 329286
• 分子式: C24H29FN6O2
• 平均质量: 452.5244632
• 单一同位素质量: 452.23360242
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)OC)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H29FN6O2/c1-16(2)22(27-24(32)19-6-4-5-10-26-19)23-29-28-21-9-11-30(12-13-31(21)23)15-17-7-8-18(25)20(14-17)33-3/h4-8,10,14,16,22H,9,11-13,15H2,1-3H3,(H,27,32)
• InChIKey: KRLAEPTVLTVKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• 别名: N-{1-[7-(4-fluoro-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.206635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11547865
• LogD (pH = 7.4): 1.8490998
• Log P: 2.4039483
• 摩尔折射率: 124.8933 cm^3
• 极化性: 46.80665 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5