N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 526390
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(C(=O)N(C)C)c(c2cc(c3nn(cc3)Cc3ncsc3)ccc2)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1cccc(c1)c1ccn(n1)Cc1cscn1)C
• InChI: InChI=1S/C21H19N5OS/c1-25(2)21(27)18-7-4-9-22-20(18)16-6-3-5-15(11-16)19-8-10-26(24-19)12-17-13-28-14-23-17/h3-11,13-14H,12H2,1-2H3
• InChIKey: UZUARFLZMALARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0094106
• LogD (pH = 7.4): 3.0122783
• Log P: 3.012315
• 摩尔折射率: 120.5035 cm^3
• 极化性: 43.78909 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.93
• LOG S: -3.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5