2-(2-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 536169
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2n[nH]c3c2CCCC3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N6O2/c21-18(27)13-26-11-9-22-20(26)14-4-3-10-25(12-14)19(28)8-7-17-15-5-1-2-6-16(15)23-24-17/h9,11,14H,1-8,10,12-13H2,(H2,21,27)(H,23,24)
• InChIKey: WXTGCCZNPIRVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.273133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21433586
• LogD (pH = 7.4): 0.3907121
• Log P: 0.41534123
• 摩尔折射率: 106.2007 cm^3
• 极化性: 40.159214 Å^3
• 极化表面积: 109.9 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.52
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 6