N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 565329
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1n(ccn1)C)CCC)CCCC2
• Canonical SMILES: CCCN(C(=O)CCc1n[nH]c2c1CCCC2)Cc1nccn1C
• InChI: InChI=1S/C18H27N5O/c1-3-11-23(13-17-19-10-12-22(17)2)18(24)9-8-16-14-6-4-5-7-15(14)20-21-16/h10,12H,3-9,11,13H2,1-2H3,(H,20,21)
• InChIKey: WIDMVESCIXBLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3236792
• LogD (pH = 7.4): 1.8549228
• Log P: 1.872596
• 摩尔折射率: 95.4232 cm^3
• 极化性: 35.885838 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.41
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7