2-{5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1H-indole

• ChemBase编号: 527773
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(C2N(Cc3c(nn(c3)CC)C)CCc3c2nc[nH]3)n(c2c(c1)cccc2)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1cc3c(n1C)cccc3)nc[nH]2)C
• InChI: InChI=1S/C22H26N6/c1-4-28-13-17(15(2)25-28)12-27-10-9-18-21(24-14-23-18)22(27)20-11-16-7-5-6-8-19(16)26(20)3/h5-8,11,13-14,22H,4,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: AYAPNODIIGIDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1H-indole
• IUPAC传统名: 2-{5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methylindole
• 别名: 5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(1-methyl-1H-indol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.92294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.600191
• LogD (pH = 7.4): 2.380831
• Log P: 2.4282124
• 摩尔折射率: 123.4055 cm^3
• 极化性: 43.56689 Å^3
• 极化表面积: 54.67 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: 1
• Log P: 1.68
• LOG S: -2.36
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 4