5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 706935
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCCN1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c1-24(8-4-9-25-11-13-28-14-12-25)21(27)19-15-18(22-23-19)16-26-10-7-17-5-2-3-6-20(17)26/h2-3,5-7,10,15H,4,8-9,11-14,16H2,1H3,(H,22,23)
• InChIKey: RJMHAWQJPCDKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.593351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37166443
• LogD (pH = 7.4): 1.6655241
• Log P: 1.7882887
• 摩尔折射率: 110.6775 cm^3
• 极化性: 42.756298 Å^3
• 极化表面积: 66.39 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.0
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 7