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

• ChemBase编号: 552946
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c26-20(21-7-3-8-24-10-12-27-13-11-24)18-14-17(22-23-18)15-25-9-6-16-4-1-2-5-19(16)25/h1-2,4-6,9,14H,3,7-8,10-13,15H2,(H,21,26)(H,22,23)
• InChIKey: QSLVWFTVNZLAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.700047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14287046
• LogD (pH = 7.4): 1.4270983
• Log P: 1.4587016
• 摩尔折射率: 105.7808 cm^3
• 极化性: 40.91359 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 2.65
• LOG S: -4.1
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7