3-(1-methyl-1H-pyrazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 563897
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(nccc1CCC(=O)N(Cc1c(ccs1)C)Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1sccc1C)Cc1ccccn1)CCc1ccnn1C
• InChI: InChI=1S/C19H22N4OS/c1-15-9-12-25-18(15)14-23(13-16-5-3-4-10-20-16)19(24)7-6-17-8-11-21-22(17)2/h3-5,8-12H,6-7,13-14H2,1-2H3
• InChIKey: KRZHHZIOTFQDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6091835
• LogD (pH = 7.4): 2.6267457
• Log P: 2.6269746
• 摩尔折射率: 110.9943 cm^3
• 极化性: 38.009136 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7