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

• ChemBase编号: 701094
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1[nH]c2c(c1CCC(=O)NC(Cn1cncc1)C(C)(C)C)CCCC2
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H29N5O/c1-19(2,3)17(12-24-11-10-20-13-24)21-18(25)9-8-16-14-6-4-5-7-15(14)22-23-16/h10-11,13,17H,4-9,12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: CDLUMVGBHNNKLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.2158 cm^3
• 极化性: 37.806843 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.202402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9241008
• LogD (pH = 7.4): 2.3886635
• Log P: 2.4557421