N-[1-(1H-imidazol-1-yl)butan-2-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 564486
• 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)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cn1cncc1
• InChI: InChI=1S/C20H22N6O/c1-2-16(12-25-10-8-21-14-25)22-20(27)18-11-17(23-24-18)13-26-9-7-15-5-3-4-6-19(15)26/h3-11,14,16H,2,12-13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: DAFATCLAEJXTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0190246
• LogD (pH = 7.4): 2.4652884
• Log P: 2.45458
• 摩尔折射率: 104.7051 cm^3
• 极化性: 40.30817 Å^3
• 极化表面积: 80.53 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: 2
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 7