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

• ChemBase编号: 685198
• 分子式: C17H22ClN5S
• 平均质量: 363.90808
• 单一同位素质量: 363.12844441
• SMILES: n1c(sc(c1Cl)CN1Cc2c(n[nH]c2CC1)C1CC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCc2c(C1)c(n[nH]2)C1CC1)N1CCCC1
• InChI: InChI=1S/C17H22ClN5S/c18-16-14(24-17(19-16)23-6-1-2-7-23)10-22-8-5-13-12(9-22)15(21-20-13)11-3-4-11/h11H,1-10H2,(H,20,21)
• InChIKey: GXTMPLMNCYEDGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.433156
• LogD (pH = 7.4): 3.3562133
• Log P: 3.3991997
• 摩尔折射率: 100.4904 cm^3
• 极化性: 37.057987 Å^3
• 极化表面积: 48.05 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: 1.77
• LOG S: -2.35
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4