N-cyclopentyl-4-(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 616128
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1n(cc(n1)CN1Cc2n(ccc2)CC1)C1CCN(C(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCn2c(C1)ccc2)NC1CCCC1
• InChI: InChI=1S/C21H31N7O/c29-21(22-17-4-1-2-5-17)27-10-7-19(8-11-27)28-15-18(23-24-28)14-25-12-13-26-9-3-6-20(26)16-25/h3,6,9,15,17,19H,1-2,4-5,7-8,10-14,16H2,(H,22,29)
• InChIKey: XTLVUJGHUDHXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-4-(4-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-cyclopentyl-4-[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.915896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12662698
• LogD (pH = 7.4): 1.2448229
• Log P: 1.318141
• 摩尔折射率: 123.2244 cm^3
• 极化性: 42.793407 Å^3
• 极化表面积: 71.22 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: 1.14
• LOG S: -3.07
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4