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

• ChemBase编号: 397186
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N6OS/c26-19(17-15-4-1-5-16(15)22-23-17)25-7-2-3-13(9-25)18-20-6-8-24(18)10-14-11-27-12-21-14/h6,8,11-13H,1-5,7,9-10H2,(H,22,23)
• InChIKey: NWUGYFMGWMNUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.210611
• LogD (pH = 7.4): 1.82584
• Log P: 1.8516699
• 摩尔折射率: 104.3911 cm^3
• 极化性: 38.683796 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.98
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4