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

• ChemBase编号: 589329
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C(n1cncc1)C)C
• Canonical SMILES: O=C(C(n1cncc1)C)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C15H21N5O/c1-11(20-8-7-16-10-20)15(21)19(2)9-14-12-5-3-4-6-13(12)17-18-14/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)
• InChIKey: BMRBURHPQFJRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5717882
• LogD (pH = 7.4): 1.0358449
• Log P: 1.0920858
• 摩尔折射率: 81.3951 cm^3
• 极化性: 30.45052 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4