N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 619293
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(C(=O)C2CCC2)C[C@@H]([C@@H](NC(=O)c2cc(n3cnnc3)ncc2)C1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccnc(c1)n1cnnc1)C1CCC1
• InChI: InChI=1S/C20H24N6O2/c27-19(15-6-7-21-18(8-15)26-11-22-23-12-26)24-17-10-25(9-16(17)13-4-5-13)20(28)14-2-1-3-14/h6-8,11-14,16-17H,1-5,9-10H2,(H,24,27)/t16-,17+/m1/s1
• InChIKey: NFWKMTFHVMVBNT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.623688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39202136
• LogD (pH = 7.4): 0.39234698
• Log P: 0.39235115
• 摩尔折射率: 114.9752 cm^3
• 极化性: 38.969067 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.38
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5