N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 781472
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)N(CCCOc1c(C)cccc1C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-7-12-24-18(5)19(17(4)22-24)21(25)23(6)13-9-14-26-20-15(2)10-8-11-16(20)3/h7-8,10-11H,1,9,12-14H2,2-6H3
• InChIKey: GCSISTFVBCRHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-1-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: 1-allyl-N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-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): 3.4917164
• LogD (pH = 7.4): 3.4921265
• Log P: 3.4921317
• 摩尔折射率: 118.2371 cm^3
• 极化性: 39.949192 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8