4-chloro-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 673824
• 分子式: C14H18ClN5S
• 平均质量: 323.84422
• 单一同位素质量: 323.09714428
• SMILES: n1c(sc(c1Cl)CN1Cc2c([nH]cn2)CC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCc2c(C1)nc[nH]2)N1CCCC1
• InChI: InChI=1S/C14H18ClN5S/c15-13-12(21-14(18-13)20-4-1-2-5-20)8-19-6-3-10-11(7-19)17-9-16-10/h9H,1-8H2,(H,16,17)
• InChIKey: JKCVHVXMSLDZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 4-chloro-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 5-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3015678
• LogD (pH = 7.4): 2.0824203
• Log P: 2.146851
• 摩尔折射率: 87.2449 cm^3
• 极化性: 32.362816 Å^3
• 极化表面积: 48.05 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: 0.24
• LOG S: -0.75
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3