2-amino-N-[(5-chloro-1H-indol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 476439
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C16H18ClN5O/c1-8-14(9(2)22-21-8)15(18)16(23)19-7-12-6-10-5-11(17)3-4-13(10)20-12/h3-6,15,20H,7,18H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: MDKKURSLHHSPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(5-chloro-1H-indol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-amino-N-[(5-chloro-1H-indol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: 2-amino-N-[(5-chloro-1H-indol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.046942
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.67243195
• LogD (pH = 7.4): 0.89529324
• Log P: 1.1880836
• 摩尔折射率: 90.8902 cm^3
• 极化性: 35.570316 Å^3
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 4