dimethyl(3-{2-[1-(1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 542302
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(C2CN(C(=O)c3n[nH]cc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C17H26N6O/c1-21(2)9-4-11-22-12-8-18-16(22)14-5-3-10-23(13-14)17(24)15-6-7-19-20-15/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,19,20)
• InChIKey: LMYNBACYHJSFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(1H-pyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(1H-pyrazol-3-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 10.40608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.389477
• LogD (pH = 7.4): -1.5763439
• Log P: 0.36112162
• 摩尔折射率: 95.0641 cm^3
• 极化性: 35.529102 Å^3
• 极化表面积: 70.05 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: 1
• Log P: -1.1
• LOG S: -1.98
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6