5-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 418005
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(nnc1CCNC(=O)c1[nH]c(cc1)c1ccccc1)CCNCC2
• Canonical SMILES: O=C(c1ccc([nH]1)c1ccccc1)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C19H22N6O/c26-19(16-7-6-15(22-16)14-4-2-1-3-5-14)21-11-9-18-24-23-17-8-10-20-12-13-25(17)18/h1-7,20,22H,8-13H2,(H,21,26)
• InChIKey: HEHMUZBOLMSCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 5-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-pyrrole-2-carboxamide
• 别名: 5-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.530847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.543074
• LogD (pH = 7.4): -1.0652698
• Log P: 0.49108365
• 摩尔折射率: 101.6952 cm^3
• 极化性: 39.026955 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5