5-(1H-indol-1-ylmethyl)-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 333074
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CC=C
• InChI: InChI=1S/C19H20N4O/c1-3-10-22(11-4-2)19(24)17-13-16(20-21-17)14-23-12-9-15-7-5-6-8-18(15)23/h3-9,12-13H,1-2,10-11,14H2,(H,20,21)
• InChIKey: AYKWZBOJKXYZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide
• 别名: N,N-diallyl-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.53037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.390642
• LogD (pH = 7.4): 3.3875582
• Log P: 3.3906846
• 摩尔折射率: 97.0439 cm^3
• 极化性: 37.124798 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.66
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7