N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 423333
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccsc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N3OS/c1-11-15(12(2)18-17-11)5-6-16(20)19(14-3-4-14)9-13-7-8-21-10-13/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18)
• InChIKey: CPCNBWAGJCBGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2981408
• LogD (pH = 7.4): 2.3015242
• Log P: 2.3015673
• 摩尔折射率: 85.9404 cm^3
• 极化性: 32.27872 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.39
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6