3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine

• ChemBase编号: 612436
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H27N5O/c26-20(18-16-7-2-8-17(16)22-23-18)25-10-3-6-15(13-25)19-21-9-11-24(19)12-14-4-1-5-14/h9,11,14-15H,1-8,10,12-13H2,(H,22,23)
• InChIKey: ZRCGMRAWKCESQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9454371
• LogD (pH = 7.4): 2.5832946
• Log P: 2.6120782
• 摩尔折射率: 101.6353 cm^3
• 极化性: 37.913025 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: 1.11
• LOG S: -2.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4