1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 835860
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n[nH]c2c1CCC2)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: C1CCC(N(C1)Cc1n[nH]c2c1CCC2)CCn1ccnc1
• InChI: InChI=1S/C17H25N5/c1-2-9-22(12-17-15-5-3-6-16(15)19-20-17)14(4-1)7-10-21-11-8-18-13-21/h8,11,13-14H,1-7,9-10,12H2,(H,19,20)
• InChIKey: HLAANPUVHKRVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.417566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9831187
• LogD (pH = 7.4): 0.9674875
• Log P: 1.9490975
• 摩尔折射率: 89.2967 cm^3
• 极化性: 33.62913 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.94
• LOG S: -2.83
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5