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

• ChemBase编号: 831929
• 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(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H22N6O/c1-3-25-11-9-21-19(25)14-24(2)20(27)17-12-16(22-23-17)13-26-10-8-15-6-4-5-7-18(15)26/h4-12H,3,13-14H2,1-2H3,(H,22,23)
• InChIKey: SVMITNBSJWFBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.554973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6535234
• LogD (pH = 7.4): 2.168226
• Log P: 2.1878383
• 摩尔折射率: 105.2582 cm^3
• 极化性: 40.225006 Å^3
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.18
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5