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

• ChemBase编号: 429036
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCC1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-24(10-6-16-8-12-27-13-9-16)21(26)19-14-18(22-23-19)15-25-11-7-17-4-2-3-5-20(17)25/h2-5,7,11,14,16H,6,8-10,12-13,15H2,1H3,(H,22,23)
• InChIKey: KEIXNMDZVMBYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7165492
• LogD (pH = 7.4): 2.7138765
• Log P: 2.7165866
• 摩尔折射率: 106.69 cm^3
• 极化性: 41.230316 Å^3
• 极化表面积: 63.15 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.92
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6