3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine

• ChemBase编号: 332164
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2[nH]c3c(c2)scc3)CCC1)C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H21N7OS/c1-24-17(11-25-7-5-20-12-25)22-23-18(24)13-3-2-6-26(10-13)19(27)15-9-16-14(21-15)4-8-28-16/h4-5,7-9,12-13,21H,2-3,6,10-11H2,1H3
• InChIKey: SYMNBOOVPKOMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• 别名: 5-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 9.813001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24733412
• LogD (pH = 7.4): 0.71064395
• Log P: 0.77282375
• 摩尔折射率: 108.7254 cm^3
• 极化性: 40.97597 Å^3
• 极化表面积: 84.63 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: 0.6
• LOG S: -2.6
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4