4-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 655344
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc2c(n1C)cccc2Cl)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12(17-22-20-11-24(17)8-5-9-26-3)21-18(25)16-10-13-14(19)6-4-7-15(13)23(16)2/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,21,25)
• InChIKey: PPWQZSAKFKJFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1-methylindole-2-carboxamide
• 别名: 4-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.77148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.418077
• LogD (pH = 7.4): 1.418187
• Log P: 1.4181885
• 摩尔折射率: 103.1087 cm^3
• 极化性: 39.209774 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.05
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7