4-(4-chlorophenyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanamide

• ChemBase编号: 442330
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)CCCc1ccc(Cl)cc1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H26ClN3O/c1-14-18(15(2)22-21-14)7-5-13-23(3)19(24)8-4-6-16-9-11-17(20)12-10-16/h9-12H,4-8,13H2,1-3H3,(H,21,22)
• InChIKey: OORRLERQQMHFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanamide
• 别名: 4-(4-chlorophenyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.833959
• LogD (pH = 7.4): 3.8373606
• Log P: 3.837404
• 摩尔折射率: 100.3852 cm^3
• 极化性: 38.053307 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8