N-{1-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide

• ChemBase编号: 566447
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1c(scc1CNC(=O)Cn1ncc(c1)NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O2S/c1-12(2)18-23-14(11-27-18)7-20-16(25)10-24-9-13(8-21-24)22-17(26)15-5-3-4-6-19-15/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: PAJIPNGYDGXMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide
• IUPAC传统名: N-[1-({[(2-isopropyl-1,3-thiazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]pyridine-2-carboxamide
• 别名: N-[1-(2-{[(2-isopropyl-1,3-thiazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.506745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3865874
• LogD (pH = 7.4): 1.387199
• Log P: 1.38721
• 摩尔折射率: 113.7104 cm^3
• 极化性: 38.46143 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -4.61
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6