N-ethyl-3,5-dimethyl-1-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 463003
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)N(Cc1ccncc1)CC)C
• InChI: InChI=1S/C17H22N4O/c1-5-11-21-14(4)16(13(3)19-21)17(22)20(6-2)12-15-7-9-18-10-8-15/h5,7-10H,1,6,11-12H2,2-4H3
• InChIKey: QDSVEXCPWDBDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,5-dimethyl-1-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-3,5-dimethyl-1-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-allyl-N-ethyl-3,5-dimethyl-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5148733
• LogD (pH = 7.4): 1.6232635
• Log P: 1.6248883
• 摩尔折射率: 99.9414 cm^3
• 极化性: 32.996487 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5