5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 768200
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C17H20ClN5/c1-11-14-8-13(18)2-3-15(14)21-16(11)9-23-6-4-12(5-7-23)17-19-10-20-22-17/h2-3,8,10,12,21H,4-7,9H2,1H3,(H,19,20,22)
• InChIKey: ZRPNPRGZYBWNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 10.982561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5784096
• LogD (pH = 7.4): 1.1396517
• Log P: 2.364717
• 摩尔折射率: 94.8186 cm^3
• 极化性: 36.45203 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.7
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3