N-cyclopropyl-1-ethyl-5-methyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 327642
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(C(=O)N(C2CC2)CC#Cc2ccccc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-3-22-15(2)18(14-20-22)19(23)21(17-11-12-17)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,14,17H,3,11-13H2,1-2H3
• InChIKey: XHIBZXCLDWYBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-5-methyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-ethyl-5-methyl-N-(3-phenylprop-2-yn-1-yl)pyrazole-4-carboxamide
• 别名: N-cyclopropyl-1-ethyl-5-methyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9193053
• LogD (pH = 7.4): 2.9193487
• Log P: 2.9193492
• 摩尔折射率: 101.1872 cm^3
• 极化性: 34.147346 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.11
• LOG S: -3.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6