3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 560663
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1sc(cc1)C)Cc1ccncc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CCc1cnn(c1)C)Cc1ccncc1
• InChI: InChI=1S/C19H22N4OS/c1-15-3-5-18(25-15)14-23(13-16-7-9-20-10-8-16)19(24)6-4-17-11-21-22(2)12-17/h3,5,7-12H,4,6,13-14H2,1-2H3
• InChIKey: MQEQYDJHURJIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8041449
• LogD (pH = 7.4): 2.9122274
• Log P: 2.9138484
• 摩尔折射率: 111.5001 cm^3
• 极化性: 38.01114 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