1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 358404
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C2CN(C(=O)CCc3n[nH]c4c3CCCC4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H27N5O/c1-23-12-10-20-19(23)14-5-4-11-24(13-14)18(25)9-8-17-15-6-2-3-7-16(15)21-22-17/h10,12,14H,2-9,11,13H2,1H3,(H,21,22)
• InChIKey: WYPKSDCKHVLBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0617223
• LogD (pH = 7.4): 1.7135134
• Log P: 1.7443005
• 摩尔折射率: 98.2939 cm^3
• 极化性: 37.001156 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4