N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 485096
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N[C@@H]1[C@H](CN(C(=O)c2nccnc2)C1)C1CC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H23N7O2/c27-18(17-24-23-16-3-1-2-8-26(16)17)22-15-11-25(10-13(15)12-4-5-12)19(28)14-9-20-6-7-21-14/h6-7,9,12-13,15H,1-5,8,10-11H2,(H,22,27)/t13-,15+/m1/s1
• InChIKey: KSKKAPAEEOBVTD-HIFRSBDPSA-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]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(pyrazin-2-ylcarbonyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.899677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8899678
• LogD (pH = 7.4): -0.88989824
• Log P: -0.88989615
• 摩尔折射率: 102.1204 cm^3
• 极化性: 37.76253 Å^3
• 极化表面积: 105.9 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: 1
• Log P: -0.86
• LOG S: -2.56
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 4