N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 645007
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]([C@@H](NC(=O)c2cc3nn[nH]c3cc2)C1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H19N7O2/c27-18(12-3-4-14-15(7-12)24-25-23-14)22-17-10-26(9-13(17)11-1-2-11)19(28)16-8-20-5-6-21-16/h3-8,11,13,17H,1-2,9-10H2,(H,22,27)(H,23,24,25)/t13-,17+/m1/s1
• InChIKey: VJZUWSXQDLTGAC-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(pyrazin-2-ylcarbonyl)pyrrolidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.214989
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12038725
• LogD (pH = 7.4): 0.060955558
• Log P: 0.121204585
• 摩尔折射率: 100.6386 cm^3
• 极化性: 38.709686 Å^3
• 极化表面积: 116.76 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: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 4