N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 341148
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)CCn1nc(cc1)C)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C18H21ClN4O/c1-12-6-9-23(22-12)10-7-18(24)20-8-5-15-13(2)21-17-4-3-14(19)11-16(15)17/h3-4,6,9,11,21H,5,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: KXTCVCGMLPVBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.042298
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5786328
• LogD (pH = 7.4): 2.5796943
• Log P: 2.5797079
• 摩尔折射率: 107.4644 cm^3
• 极化性: 37.730972 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.29
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6