5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 569278
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCCn1cccn1
• InChI: InChI=1S/C20H22N6O/c1-24(10-5-12-26-11-4-9-21-26)20(27)18-14-17(22-23-18)15-25-13-8-16-6-2-3-7-19(16)25/h2-4,6-9,11,13-14H,5,10,12,15H2,1H3,(H,22,23)
• InChIKey: ZIOMXBGBEJFTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[3-(pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.217552
• LogD (pH = 7.4): 2.2150123
• Log P: 2.2177255
• 摩尔折射率: 116.5763 cm^3
• 极化性: 40.302288 Å^3
• 极化表面积: 71.74 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: 0.84
• LOG S: -2.56
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 7