N-cyclopropyl-5-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 661200
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1NC[C@@H](C1)O)CCC2)C(=O)NC1CC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C16H23N5O3/c22-12-7-14(17-8-12)16(24)20-4-1-5-21-11(9-20)6-13(19-21)15(23)18-10-2-3-10/h6,10,12,14,17,22H,1-5,7-9H2,(H,18,23)/t12-,14+/m1/s1
• InChIKey: LYPSMMPQUKVQFJ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(4R)-4-hydroxy-L-prolyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.082261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.813847
• LogD (pH = 7.4): -3.452013
• Log P: -1.7179292
• 摩尔折射率: 98.102 cm^3
• 极化性: 33.326504 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -3.04
• LOG S: -0.34
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3