4-chloro-3-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-indazole

• ChemBase编号: 676840
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2c([nH]cn2)CC1)C1CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCc3c(C1C1CC1)nc[nH]3)nn2C
• InChI: InChI=1S/C18H20ClN5/c1-23-15-4-2-3-12(19)16(15)14(22-23)9-24-8-7-13-17(21-10-20-13)18(24)11-5-6-11/h2-4,10-11,18H,5-9H2,1H3,(H,20,21)
• InChIKey: OWRJAEWGWVUSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-({4-cyclopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methylindazole
• 别名: 5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclopropyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.996874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4173515
• LogD (pH = 7.4): 2.3802269
• Log P: 2.458094
• 摩尔折射率: 106.1444 cm^3
• 极化性: 37.56199 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.63
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3