3-(1H-imidazol-4-ylmethyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 626624
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(C(=O)NCC1)Cc1nc[nH]c1)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H24N6O2/c25-17(6-5-15-13-3-1-2-4-14(13)22-23-15)24-8-7-20-18(26)16(24)9-12-10-19-11-21-12/h10-11,16H,1-9H2,(H,19,21)(H,20,26)(H,22,23)
• InChIKey: CXDJZLLKDJWNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.978185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8323746
• LogD (pH = 7.4): -0.10020107
• Log P: -0.04994406
• 摩尔折射率: 96.6839 cm^3
• 极化性: 36.49314 Å^3
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.61
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5