5-(1H-indol-1-ylmethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 558670
• 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)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H27N5O2/c1-21(2,26-9-11-28-12-10-26)15-22-20(27)18-13-17(23-24-18)14-25-8-7-16-5-3-4-6-19(16)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: VFGXATVMAWBTOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2546325
• LogD (pH = 7.4): 2.1413705
• Log P: 2.2018046
• 摩尔折射率: 109.9724 cm^3
• 极化性: 42.756344 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.15
• LOG S: -4.31
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6