N-cyclopropyl-3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-4-methoxybenzamide

• ChemBase编号: 828306
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(C(=O)NC2CC2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CCc1c(C)n[nH]c1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O3/c1-12-16(13(2)24-23-12)9-10-25(3)20(27)22-17-11-14(5-8-18(17)28-4)19(26)21-15-6-7-15/h5,8,11,15H,6-7,9-10H2,1-4H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: YNLRQZSUTJLIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-({[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]carbonyl}amino)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.718372
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3518289
• LogD (pH = 7.4): 1.3551595
• Log P: 1.3552222
• 摩尔折射率: 109.8368 cm^3
• 极化性: 40.13103 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7