2-cyclopropyl-6-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole

• ChemBase编号: 315346
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1cc2oc(nc2cc1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C22H19N5O2/c28-22(14-6-7-15-18(11-14)29-21(26-15)13-4-5-13)27-10-8-16-19(25-12-24-16)20(27)17-3-1-2-9-23-17/h1-3,6-7,9,11-13,20H,4-5,8,10H2,(H,24,25)
• InChIKey: WNEADPGCNOAXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-cyclopropyl-6-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole
• 别名: 5-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbonyl]-4-(2-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.0822735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3433998
• LogD (pH = 7.4): 1.8971659
• Log P: 1.9166638
• 摩尔折射率: 105.2903 cm^3
• 极化性: 41.267544 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -5.26
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3