N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 530752
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1n(c2c(c1CNC(=O)CCc1c(ncs1)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C17H20N4OS/c1-3-21-15-7-5-4-6-13(15)14(20-21)10-18-17(22)9-8-16-12(2)19-11-23-16/h4-7,11H,3,8-10H2,1-2H3,(H,18,22)
• InChIKey: UJCUKAMTSZLZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.197784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0040522
• LogD (pH = 7.4): 2.0043852
• Log P: 2.0043895
• 摩尔折射率: 102.4936 cm^3
• 极化性: 35.93569 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6