N-(oxolan-2-ylmethyl)-4-[({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}carbamoyl)amino]benzamide

• ChemBase编号: 674210
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H24N6O3/c26-18(20-11-15-3-2-10-28-15)13-5-7-14(8-6-13)22-19(27)21-12-17-24-23-16-4-1-9-25(16)17/h5-8,15H,1-4,9-12H2,(H,20,26)(H2,21,22,27)
• InChIKey: URZMUCWAIFVCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-4-[({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}carbamoyl)amino]benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-4-[({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}carbamoyl)amino]benzamide
• 别名: 4-({[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]carbonyl}amino)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.936651
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1139201
• LogD (pH = 7.4): -0.11355215
• Log P: -0.11354625
• 摩尔折射率: 106.0675 cm^3
• 极化性: 38.587627 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -3.0
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6