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

• ChemBase编号: 839965
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H27N5O/c1-12-10-13(2)23(22-12)14(3)11-19-18(24)9-8-17-15-6-4-5-7-16(15)20-21-17/h10,14H,4-9,11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: RJDCCCVNDIWXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.221311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8408484
• LogD (pH = 7.4): 1.8437939
• Log P: 1.8438315
• 摩尔折射率: 106.6152 cm^3
• 极化性: 35.803802 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6