N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 581849
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1[nH]nc2c1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O2/c1-3-13-24(15-16-7-6-8-17(14-16)26-2)21(25)12-11-20-18-9-4-5-10-19(18)22-23-20/h3,6-8,14H,1,4-5,9-13,15H2,2H3,(H,22,23)
• InChIKey: LRIQJFSVBSDEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-allyl-N-(3-methoxybenzyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.387586
• LogD (pH = 7.4): 3.3884606
• Log P: 3.3884718
• 摩尔折射率: 104.598 cm^3
• 极化性: 39.57983 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8