N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 770132
• 分子式: C16H20ClN5OS
• 平均质量: 365.8809
• 单一同位素质量: 365.10770897
• SMILES: N1(c2nnc(cc2)Cl)CCC(NC(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1ccc(nn1)Cl)CCc1scnc1C
• InChI: InChI=1S/C16H20ClN5OS/c1-11-13(24-10-18-11)2-5-16(23)19-12-6-8-22(9-7-12)15-4-3-14(17)20-21-15/h3-4,10,12H,2,5-9H2,1H3,(H,19,23)
• InChIKey: ANNZIHUJZCXRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.328878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5335379
• LogD (pH = 7.4): 1.5340552
• Log P: 1.5340619
• 摩尔折射率: 98.2591 cm^3
• 极化性: 36.04117 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.52
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5